GENERAL INFO

Title: 000255426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156543
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: -764.415146325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5573 1.5096 1.0451 4.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5373 -92.1317 -98.9633 -6.0731 -3.9990 3.9042

JOB |

Energies

Energy Value Units
SCF Done: -764.415136391 Eh
Zero-point correction 0.213301 Eh
Thermal correction to Energy 0.228956 Eh
Thermal correction to Enthalpy 0.229900 Eh
Thermal correction to Gibbs Free Energy 0.167128 Eh
Sum of electronic and zero-point Energies -764.201836 Eh
Sum of electronic and thermal Energies -764.186181 Eh
Sum of electronic and thermal Enthalpies -764.185237 Eh
Sum of electronic and thermal Free Energies -764.248009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5875 -1.4511 -0.9946 4.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3604 -92.3086 -98.3291 5.5263 4.7069 4.4211

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