GENERAL INFO

Title: 000240624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149484
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: -688.312198252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5968 1.9759 -3.8506 4.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4157 -70.9046 -83.0536 -2.6804 -4.3179 0.3160

JOB |

Energies

Energy Value Units
SCF Done: -688.312210360 Eh
Zero-point correction 0.206777 Eh
Thermal correction to Energy 0.218845 Eh
Thermal correction to Enthalpy 0.219789 Eh
Thermal correction to Gibbs Free Energy 0.168384 Eh
Sum of electronic and zero-point Energies -688.105433 Eh
Sum of electronic and thermal Energies -688.093366 Eh
Sum of electronic and thermal Enthalpies -688.092421 Eh
Sum of electronic and thermal Free Energies -688.143827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7236 -2.0165 3.7744 4.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4042 -71.2265 -83.2325 3.4426 4.3013 0.6999

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