GENERAL INFO

Title: 000096375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64349
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: -499.918130355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3082 0.3133 0.0463 1.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5274 -62.6803 -69.3416 4.5411 0.4574 0.3183

JOB |

Energies

Energy Value Units
SCF Done: -499.918129339 Eh
Zero-point correction 0.189804 Eh
Thermal correction to Energy 0.200927 Eh
Thermal correction to Enthalpy 0.201871 Eh
Thermal correction to Gibbs Free Energy 0.151712 Eh
Sum of electronic and zero-point Energies -499.728326 Eh
Sum of electronic and thermal Energies -499.717202 Eh
Sum of electronic and thermal Enthalpies -499.716258 Eh
Sum of electronic and thermal Free Energies -499.766417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3103 -0.3072 0.0257 1.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0513 -62.7253 -69.3624 4.4088 -0.0746 0.0074

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