GENERAL INFO

Title: 000234326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O4
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: -688.278016575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4986 2.1105 0.9312 2.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8478 -75.3263 -86.2593 2.7044 -1.5126 2.8966

JOB |

Energies

Energy Value Units
SCF Done: -688.278016688 Eh
Zero-point correction 0.201725 Eh
Thermal correction to Energy 0.216290 Eh
Thermal correction to Enthalpy 0.217234 Eh
Thermal correction to Gibbs Free Energy 0.158237 Eh
Sum of electronic and zero-point Energies -688.076292 Eh
Sum of electronic and thermal Energies -688.061727 Eh
Sum of electronic and thermal Enthalpies -688.060783 Eh
Sum of electronic and thermal Free Energies -688.119779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9942 -1.8940 0.0575 2.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3273 -75.7587 -86.7058 -0.0292 3.4387 1.5042

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