GENERAL INFO

Title: 000268060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O4
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: -689.410170954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2157 0.5287 1.3031 1.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9449 -76.2993 -81.2415 -0.6048 3.4939 4.9459

JOB |

Energies

Energy Value Units
SCF Done: -689.410139169 Eh
Zero-point correction 0.220597 Eh
Thermal correction to Energy 0.236594 Eh
Thermal correction to Enthalpy 0.237538 Eh
Thermal correction to Gibbs Free Energy 0.174873 Eh
Sum of electronic and zero-point Energies -689.189542 Eh
Sum of electronic and thermal Energies -689.173545 Eh
Sum of electronic and thermal Enthalpies -689.172601 Eh
Sum of electronic and thermal Free Energies -689.235266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2829 -0.4761 -1.3108 1.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8314 -76.5352 -81.0555 -0.6626 -4.2704 4.4917

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