GENERAL INFO

Title: 000101137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80990
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: -615.278296194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0492 0.2895 0.3397 1.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1554 -74.1605 -93.3446 2.0511 0.0029 1.7156

JOB |

Energies

Energy Value Units
SCF Done: -615.278309910 Eh
Zero-point correction 0.229437 Eh
Thermal correction to Energy 0.242530 Eh
Thermal correction to Enthalpy 0.243474 Eh
Thermal correction to Gibbs Free Energy 0.187852 Eh
Sum of electronic and zero-point Energies -615.048873 Eh
Sum of electronic and thermal Energies -615.035780 Eh
Sum of electronic and thermal Enthalpies -615.034835 Eh
Sum of electronic and thermal Free Energies -615.090458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0571 0.3837 -0.1865 1.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4826 -76.1896 -91.4125 -1.4284 -1.1457 6.0261

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