GENERAL INFO

Title: 000100464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -614.123994641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6584 2.0245 0.0903 4.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7104 -79.2903 -84.1748 -12.1465 -0.7256 0.5862

JOB |

Energies

Energy Value Units
SCF Done: -614.123988600 Eh
Zero-point correction 0.206281 Eh
Thermal correction to Energy 0.218991 Eh
Thermal correction to Enthalpy 0.219935 Eh
Thermal correction to Gibbs Free Energy 0.166853 Eh
Sum of electronic and zero-point Energies -613.917708 Eh
Sum of electronic and thermal Energies -613.904997 Eh
Sum of electronic and thermal Enthalpies -613.904053 Eh
Sum of electronic and thermal Free Energies -613.957135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6279 -2.0806 0.0040 4.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4184 -79.7391 -84.2281 12.0428 -0.0184 0.0146

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