GENERAL INFO

Title: 000266053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O4
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: -766.791955055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7896 0.9090 0.4473 1.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8094 -85.6073 -91.3921 -12.9496 -2.0307 6.6988

JOB |

Energies

Energy Value Units
SCF Done: -766.791901423 Eh
Zero-point correction 0.258655 Eh
Thermal correction to Energy 0.275583 Eh
Thermal correction to Enthalpy 0.276527 Eh
Thermal correction to Gibbs Free Energy 0.211292 Eh
Sum of electronic and zero-point Energies -766.533247 Eh
Sum of electronic and thermal Energies -766.516318 Eh
Sum of electronic and thermal Enthalpies -766.515374 Eh
Sum of electronic and thermal Free Energies -766.580609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0530 -0.6228 0.3897 1.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4234 -78.1612 -92.0854 -6.5077 -0.9248 -6.5169

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