GENERAL INFO

Title: 000246516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O3
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: -689.268380185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0951 4.7397 0.0044 5.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5575 -89.5967 -85.0905 11.2702 -1.1900 3.6296

JOB |

Energies

Energy Value Units
SCF Done: -689.268369826 Eh
Zero-point correction 0.210005 Eh
Thermal correction to Energy 0.223600 Eh
Thermal correction to Enthalpy 0.224544 Eh
Thermal correction to Gibbs Free Energy 0.169694 Eh
Sum of electronic and zero-point Energies -689.058364 Eh
Sum of electronic and thermal Energies -689.044770 Eh
Sum of electronic and thermal Enthalpies -689.043826 Eh
Sum of electronic and thermal Free Energies -689.098676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8961 4.8197 -0.1773 5.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3982 -91.0761 -84.7814 -10.7280 -0.5486 -3.8263

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