GENERAL INFO

Title: Hydroprene_CONF286_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351575
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: -816.612312999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8062 0.5295 -0.9461 2.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6414 -121.6586 -124.8972 -9.6231 4.5590 0.4318

JOB |

Energies

Energy Value Units
SCF Done: -816.612312999 Eh
Zero-point correction 0.439728 Eh
Thermal correction to Energy 0.463257 Eh
Thermal correction to Enthalpy 0.464202 Eh
Thermal correction to Gibbs Free Energy 0.383135 Eh
Sum of electronic and zero-point Energies -816.172585 Eh
Sum of electronic and thermal Energies -816.149056 Eh
Sum of electronic and thermal Enthalpies -816.148111 Eh
Sum of electronic and thermal Free Energies -816.229178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8062 0.5294 -0.9461 2.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6414 -121.6585 -124.8972 -9.6231 4.5590 0.4318

JOB |

Energies

Energy Value Units
SCF Done: -816.612312999 Eh

Energy Value Units
HF -816.612313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8062 0.5294 -0.9461 2.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6414 -121.6586 -124.8972 -9.6231 4.5590 0.4318

JOB |

Energies

Energy Value Units
SCF Done: -816.612312999 Eh

Energy Value Units
HF -816.612313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8061 0.5295 -0.9461 2.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6414 -121.6586 -124.8972 -9.6231 4.5590 0.4318

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -816.664821414 Eh

Energy Value Units
HF -816.6648214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8211 0.5390 -0.9829 2.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8135 -121.4626 -124.6189 -9.5497 4.6593 0.4287

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