GENERAL INFO

Title: 000027905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -461.881414500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8176 -1.2801 -0.8340 1.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2135 -62.8850 -61.4988 -0.5124 -0.0394 -1.3151

JOB |

Energies

Energy Value Units
SCF Done: -461.881400288 Eh
Zero-point correction 0.184018 Eh
Thermal correction to Energy 0.194472 Eh
Thermal correction to Enthalpy 0.195416 Eh
Thermal correction to Gibbs Free Energy 0.146010 Eh
Sum of electronic and zero-point Energies -461.697382 Eh
Sum of electronic and thermal Energies -461.686928 Eh
Sum of electronic and thermal Enthalpies -461.685984 Eh
Sum of electronic and thermal Free Energies -461.735391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7682 -1.3523 -0.7639 1.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2312 -63.1072 -61.1947 -0.3064 0.3745 -1.1211

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