GENERAL INFO

Title: 000091912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58751
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: -615.312088699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8420 -0.0015 1.6016 1.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0031 -76.0962 -89.1770 -0.0009 3.4177 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -615.312086388 Eh
Zero-point correction 0.225622 Eh
Thermal correction to Energy 0.239625 Eh
Thermal correction to Enthalpy 0.240569 Eh
Thermal correction to Gibbs Free Energy 0.184536 Eh
Sum of electronic and zero-point Energies -615.086464 Eh
Sum of electronic and thermal Energies -615.072461 Eh
Sum of electronic and thermal Enthalpies -615.071517 Eh
Sum of electronic and thermal Free Energies -615.127551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8187 0.0043 1.6137 1.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2550 -76.0964 -89.0387 -0.0078 -3.5734 -0.0133

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