GENERAL INFO

Title: 000223144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O4
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: -764.412323535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5794 1.3517 0.0722 1.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4282 -81.1331 -95.0715 -1.3706 -0.2194 1.2473

JOB |

Energies

Energy Value Units
SCF Done: -764.412285210 Eh
Zero-point correction 0.212357 Eh
Thermal correction to Energy 0.227888 Eh
Thermal correction to Enthalpy 0.228833 Eh
Thermal correction to Gibbs Free Energy 0.166763 Eh
Sum of electronic and zero-point Energies -764.199929 Eh
Sum of electronic and thermal Energies -764.184397 Eh
Sum of electronic and thermal Enthalpies -764.183453 Eh
Sum of electronic and thermal Free Energies -764.245522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7807 1.2480 -0.0209 1.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7240 -80.5009 -95.1796 -0.2926 0.0289 0.0731

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