GENERAL INFO

Title: 000079893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -462.829703387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5274 1.0735 -0.5493 1.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9042 -60.8192 -69.5379 0.8035 -0.2515 0.5790

JOB |

Energies

Energy Value Units
SCF Done: -462.829703089 Eh
Zero-point correction 0.190252 Eh
Thermal correction to Energy 0.201005 Eh
Thermal correction to Enthalpy 0.201949 Eh
Thermal correction to Gibbs Free Energy 0.153002 Eh
Sum of electronic and zero-point Energies -462.639451 Eh
Sum of electronic and thermal Energies -462.628698 Eh
Sum of electronic and thermal Enthalpies -462.627754 Eh
Sum of electronic and thermal Free Energies -462.676701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5288 -0.9786 0.7036 1.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0475 -60.8861 -69.4423 -0.5564 0.6367 -0.6269

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