GENERAL INFO

Title: 000078605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -540.174960396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9464 1.1868 1.2150 3.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8621 -75.8360 -74.6494 5.4401 5.2871 3.1434

JOB |

Energies

Energy Value Units
SCF Done: -540.174841218 Eh
Zero-point correction 0.227499 Eh
Thermal correction to Energy 0.238797 Eh
Thermal correction to Enthalpy 0.239741 Eh
Thermal correction to Gibbs Free Energy 0.189223 Eh
Sum of electronic and zero-point Energies -539.947342 Eh
Sum of electronic and thermal Energies -539.936045 Eh
Sum of electronic and thermal Enthalpies -539.935100 Eh
Sum of electronic and thermal Free Energies -539.985618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9561 -1.6245 0.4352 3.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4019 -72.2419 -78.1419 -7.0054 2.0263 -1.3290

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