GENERAL INFO

Title: 000228137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142587
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: -615.317002725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4137 -0.8770 -0.6129 1.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8971 -82.7867 -82.9144 -5.5280 -3.1657 3.8949

JOB |

Energies

Energy Value Units
SCF Done: -615.316990937 Eh
Zero-point correction 0.228387 Eh
Thermal correction to Energy 0.242441 Eh
Thermal correction to Enthalpy 0.243385 Eh
Thermal correction to Gibbs Free Energy 0.186180 Eh
Sum of electronic and zero-point Energies -615.088604 Eh
Sum of electronic and thermal Energies -615.074550 Eh
Sum of electronic and thermal Enthalpies -615.073606 Eh
Sum of electronic and thermal Free Energies -615.130811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3737 -1.1202 0.0182 1.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9073 -79.7201 -86.4639 5.7263 0.5156 -1.6787

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