GENERAL INFO

Title: 000260391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O2
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: -615.311728899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5581 0.1915 1.2212 4.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5117 -76.7503 -85.2460 4.1911 4.0675 -1.1112

JOB |

Energies

Energy Value Units
SCF Done: -615.311720879 Eh
Zero-point correction 0.229923 Eh
Thermal correction to Energy 0.242985 Eh
Thermal correction to Enthalpy 0.243929 Eh
Thermal correction to Gibbs Free Energy 0.190382 Eh
Sum of electronic and zero-point Energies -615.081798 Eh
Sum of electronic and thermal Energies -615.068736 Eh
Sum of electronic and thermal Enthalpies -615.067792 Eh
Sum of electronic and thermal Free Energies -615.121339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6323 0.6776 0.6217 4.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1147 -77.6846 -84.3067 4.9850 4.1311 -1.1120

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