GENERAL INFO

Title: Hydroprene_CONF280_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351576
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: -816.612312995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8062 0.5297 -0.9459 2.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6431 -121.6596 -124.8963 -9.6243 4.5586 0.4320

JOB |

Energies

Energy Value Units
SCF Done: -816.612312995 Eh
Zero-point correction 0.439729 Eh
Thermal correction to Energy 0.463257 Eh
Thermal correction to Enthalpy 0.464201 Eh
Thermal correction to Gibbs Free Energy 0.383145 Eh
Sum of electronic and zero-point Energies -816.172584 Eh
Sum of electronic and thermal Energies -816.149056 Eh
Sum of electronic and thermal Enthalpies -816.148112 Eh
Sum of electronic and thermal Free Energies -816.229168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8062 0.5297 -0.9459 2.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6431 -121.6596 -124.8963 -9.6243 4.5586 0.4320

JOB |

Energies

Energy Value Units
SCF Done: -816.612312995 Eh

Energy Value Units
HF -816.612313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8062 0.5297 -0.9459 2.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6431 -121.6596 -124.8963 -9.6243 4.5586 0.4320

JOB |

Energies

Energy Value Units
SCF Done: -816.612312995 Eh

Energy Value Units
HF -816.612313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8062 0.5297 -0.9459 2.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6431 -121.6596 -124.8963 -9.6243 4.5586 0.4320

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -816.664821118 Eh

Energy Value Units
HF -816.6648211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8211 0.5392 -0.9828 2.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8151 -121.4636 -124.6180 -9.5509 4.6588 0.4288

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