GENERAL INFO

Title: 000110952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -424.807676600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4272 0.4068 0.9438 1.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7407 -56.9237 -64.8976 0.7236 0.9393 0.6159

JOB |

Energies

Energy Value Units
SCF Done: -424.807655807 Eh
Zero-point correction 0.184543 Eh
Thermal correction to Energy 0.195009 Eh
Thermal correction to Enthalpy 0.195953 Eh
Thermal correction to Gibbs Free Energy 0.147790 Eh
Sum of electronic and zero-point Energies -424.623113 Eh
Sum of electronic and thermal Energies -424.612647 Eh
Sum of electronic and thermal Enthalpies -424.611702 Eh
Sum of electronic and thermal Free Energies -424.659866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4962 0.5970 0.7060 1.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9040 -57.2174 -64.6480 0.4682 -0.4463 -1.8065

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