GENERAL INFO

Title: 000123302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 4
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: -764.424705942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5476 5.7720 -1.3075 6.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5035 -97.0629 -93.0601 -12.8625 -4.6709 4.5893

JOB |

Energies

Energy Value Units
SCF Done: -764.424741394 Eh
Zero-point correction 0.215876 Eh
Thermal correction to Energy 0.230494 Eh
Thermal correction to Enthalpy 0.231438 Eh
Thermal correction to Gibbs Free Energy 0.171638 Eh
Sum of electronic and zero-point Energies -764.208865 Eh
Sum of electronic and thermal Energies -764.194247 Eh
Sum of electronic and thermal Enthalpies -764.193303 Eh
Sum of electronic and thermal Free Energies -764.253103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8366 -5.8657 1.5202 6.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2377 -99.9999 -93.5424 10.9894 4.8592 4.3945

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