GENERAL INFO

Title: 000223160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132017
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: -689.248135846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5979 2.5210 2.2706 3.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7744 -88.5452 -92.9486 -17.8797 -12.5755 -1.5798

JOB |

Energies

Energy Value Units
SCF Done: -689.248189547 Eh
Zero-point correction 0.212124 Eh
Thermal correction to Energy 0.225480 Eh
Thermal correction to Enthalpy 0.226424 Eh
Thermal correction to Gibbs Free Energy 0.171437 Eh
Sum of electronic and zero-point Energies -689.036066 Eh
Sum of electronic and thermal Energies -689.022709 Eh
Sum of electronic and thermal Enthalpies -689.021765 Eh
Sum of electronic and thermal Free Energies -689.076753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8704 3.3177 0.3226 3.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1855 -86.7887 -89.7236 -23.3859 -1.0171 -0.3352

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