GENERAL INFO

Title: 000145325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -615.326582643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.0014 3.3469 3.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2619 -80.8787 -80.5925 -12.5781 -0.0056 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -615.326587777 Eh
Zero-point correction 0.234149 Eh
Thermal correction to Energy 0.244679 Eh
Thermal correction to Enthalpy 0.245623 Eh
Thermal correction to Gibbs Free Energy 0.197748 Eh
Sum of electronic and zero-point Energies -615.092439 Eh
Sum of electronic and thermal Energies -615.081909 Eh
Sum of electronic and thermal Enthalpies -615.080965 Eh
Sum of electronic and thermal Free Energies -615.128840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.0014 3.3469 3.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1217 -81.0188 -80.5958 -12.6627 -0.0057 -0.0028

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