GENERAL INFO

Title: 000251827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O3
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: -690.401625215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1895 1.7405 0.4553 2.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0695 -86.6304 -87.7727 -19.5476 2.7286 0.4926

JOB |

Energies

Energy Value Units
SCF Done: -690.401610005 Eh
Zero-point correction 0.231911 Eh
Thermal correction to Energy 0.246848 Eh
Thermal correction to Enthalpy 0.247792 Eh
Thermal correction to Gibbs Free Energy 0.188065 Eh
Sum of electronic and zero-point Energies -690.169699 Eh
Sum of electronic and thermal Energies -690.154762 Eh
Sum of electronic and thermal Enthalpies -690.153818 Eh
Sum of electronic and thermal Free Energies -690.213545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1427 -1.8137 0.3856 2.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2879 -87.5457 -87.6434 -19.7689 -3.7933 -0.3031

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