GENERAL INFO

Title: 000101148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 2
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: -499.937319293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9051 0.4074 -0.2543 1.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8679 -61.3766 -65.8423 11.1903 -2.2917 -0.1352

JOB |

Energies

Energy Value Units
SCF Done: -499.937326707 Eh
Zero-point correction 0.189207 Eh
Thermal correction to Energy 0.200397 Eh
Thermal correction to Enthalpy 0.201341 Eh
Thermal correction to Gibbs Free Energy 0.152252 Eh
Sum of electronic and zero-point Energies -499.748120 Eh
Sum of electronic and thermal Energies -499.736930 Eh
Sum of electronic and thermal Enthalpies -499.735986 Eh
Sum of electronic and thermal Free Energies -499.785075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9098 -0.4375 -0.1452 1.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5038 -61.8849 -65.6271 11.3220 -0.4628 -0.9424

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