GENERAL INFO

Title: 000286528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O2
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: -615.335020266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5789 4.9387 -0.1036 4.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2675 -84.9728 -83.1812 14.2470 2.2632 0.9911

JOB |

Energies

Energy Value Units
SCF Done: -615.335006701 Eh
Zero-point correction 0.230244 Eh
Thermal correction to Energy 0.242897 Eh
Thermal correction to Enthalpy 0.243841 Eh
Thermal correction to Gibbs Free Energy 0.190458 Eh
Sum of electronic and zero-point Energies -615.104763 Eh
Sum of electronic and thermal Energies -615.092110 Eh
Sum of electronic and thermal Enthalpies -615.091166 Eh
Sum of electronic and thermal Free Energies -615.144549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7044 -4.9214 0.1364 4.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6846 -84.6688 -83.3311 -13.8945 -2.0699 0.4160

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