GENERAL INFO

Title: 000265139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166852
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: -689.247100736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -5.4326 0.0101 5.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2414 -97.4992 -83.2053 0.0103 8.1954 0.0198

JOB |

Energies

Energy Value Units
SCF Done: -689.247157238 Eh
Zero-point correction 0.212334 Eh
Thermal correction to Energy 0.224573 Eh
Thermal correction to Enthalpy 0.225517 Eh
Thermal correction to Gibbs Free Energy 0.174586 Eh
Sum of electronic and zero-point Energies -689.034823 Eh
Sum of electronic and thermal Energies -689.022584 Eh
Sum of electronic and thermal Enthalpies -689.021640 Eh
Sum of electronic and thermal Free Energies -689.072571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -5.4322 0.0005 5.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6004 -97.5604 -81.8466 0.0002 7.4662 0.0009

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