GENERAL INFO

Title: 000278103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177282
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: -766.780074275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2665 -2.3053 0.9263 2.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5140 -87.3409 -100.4333 4.3000 -0.8729 -0.9076

JOB |

Energies

Energy Value Units
SCF Done: -766.780065391 Eh
Zero-point correction 0.257720 Eh
Thermal correction to Energy 0.274109 Eh
Thermal correction to Enthalpy 0.275053 Eh
Thermal correction to Gibbs Free Energy 0.211744 Eh
Sum of electronic and zero-point Energies -766.522345 Eh
Sum of electronic and thermal Energies -766.505956 Eh
Sum of electronic and thermal Enthalpies -766.505012 Eh
Sum of electronic and thermal Free Energies -766.568321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4670 -2.3674 0.1431 2.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4311 -89.4589 -99.6470 3.7670 0.6762 3.7282

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