GENERAL INFO

Title: 000283649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O2
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: -499.940811117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6378 -2.3908 -0.9594 5.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5910 -65.7944 -63.2155 6.3466 2.4016 -0.1985

JOB |

Energies

Energy Value Units
SCF Done: -499.940814070 Eh
Zero-point correction 0.192899 Eh
Thermal correction to Energy 0.201809 Eh
Thermal correction to Enthalpy 0.202753 Eh
Thermal correction to Gibbs Free Energy 0.159641 Eh
Sum of electronic and zero-point Energies -499.747915 Eh
Sum of electronic and thermal Energies -499.739005 Eh
Sum of electronic and thermal Enthalpies -499.738061 Eh
Sum of electronic and thermal Free Energies -499.781173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8023 3.6046 -0.8324 5.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8633 -70.0627 -63.1087 7.4546 -2.0326 0.6463

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