GENERAL INFO

Title: 000007678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -423.612186652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1288 -2.8595 0.0640 3.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1515 -60.8065 -58.8742 -8.7758 3.4076 -2.2885

JOB |

Energies

Energy Value Units
SCF Done: -423.612188105 Eh
Zero-point correction 0.162682 Eh
Thermal correction to Energy 0.172244 Eh
Thermal correction to Enthalpy 0.173189 Eh
Thermal correction to Gibbs Free Energy 0.126261 Eh
Sum of electronic and zero-point Energies -423.449506 Eh
Sum of electronic and thermal Energies -423.439944 Eh
Sum of electronic and thermal Enthalpies -423.439000 Eh
Sum of electronic and thermal Free Energies -423.485927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6932 -2.5665 -0.0222 3.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8695 -56.1274 -60.2000 -7.8098 2.6136 -0.8765

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