GENERAL INFO

Title: Hydroprene_CONF214_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351578
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H30O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -816.611830190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5524 -0.5995 -1.3342 2.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3819 -119.7075 -124.8406 -5.9408 7.5561 -2.0460

JOB |

Energies

Energy Value Units
SCF Done: -816.611830190 Eh
Zero-point correction 0.439257 Eh
Thermal correction to Energy 0.462971 Eh
Thermal correction to Enthalpy 0.463915 Eh
Thermal correction to Gibbs Free Energy 0.382076 Eh
Sum of electronic and zero-point Energies -816.172573 Eh
Sum of electronic and thermal Energies -816.148859 Eh
Sum of electronic and thermal Enthalpies -816.147915 Eh
Sum of electronic and thermal Free Energies -816.229754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5524 -0.5995 -1.3342 2.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3819 -119.7075 -124.8406 -5.9408 7.5561 -2.0460

JOB |

Energies

Energy Value Units
SCF Done: -816.611830190 Eh

Energy Value Units
HF -816.6118302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5524 -0.5995 -1.3342 2.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3819 -119.7075 -124.8406 -5.9408 7.5561 -2.0460

JOB |

Energies

Energy Value Units
SCF Done: -816.611830190 Eh

Energy Value Units
HF -816.6118302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5524 -0.5995 -1.3342 2.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3819 -119.7075 -124.8406 -5.9408 7.5561 -2.0460

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -816.664449059 Eh

Energy Value Units
HF -816.6644491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5665 -0.6060 -1.3693 2.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4572 -119.5719 -124.5848 -5.7637 7.6982 -2.0460

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