GENERAL INFO

Title: 000289527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183337
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: -689.280730066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9566 -4.2380 -3.0426 6.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6164 -83.1866 -90.5554 6.7492 4.0377 -6.9835

JOB |

Energies

Energy Value Units
SCF Done: -689.280762390 Eh
Zero-point correction 0.211224 Eh
Thermal correction to Energy 0.224675 Eh
Thermal correction to Enthalpy 0.225620 Eh
Thermal correction to Gibbs Free Energy 0.169550 Eh
Sum of electronic and zero-point Energies -689.069538 Eh
Sum of electronic and thermal Energies -689.056087 Eh
Sum of electronic and thermal Enthalpies -689.055143 Eh
Sum of electronic and thermal Free Energies -689.111212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9232 4.6352 -2.4487 6.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8946 -85.3546 -88.6041 6.6869 -3.2282 8.0393

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