GENERAL INFO

Title: enone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286274
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C9H8O
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -422.180855408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6589 -3.8104 0.0626 4.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7334 -54.9932 -62.1258 7.1026 -0.0724 0.1070

JOB |

Energies

Energy Value Units
SCF Done: -422.180855408 Eh
Zero-point correction 0.144416 Eh
Thermal correction to Energy 0.152947 Eh
Thermal correction to Enthalpy 0.153891 Eh
Thermal correction to Gibbs Free Energy 0.109810 Eh
Sum of electronic and zero-point Energies -422.036439 Eh
Sum of electronic and thermal Energies -422.027909 Eh
Sum of electronic and thermal Enthalpies -422.026964 Eh
Sum of electronic and thermal Free Energies -422.071045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6589 -3.8104 0.0626 4.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7334 -54.9932 -62.1258 7.1026 -0.0724 0.1070

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