GENERAL INFO

Title: 000224785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130695
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: -688.303749973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1059 -2.1369 0.7890 4.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7710 -104.9002 -77.5239 10.3302 -0.1326 -0.0569

JOB |

Energies

Energy Value Units
SCF Done: -688.303698359 Eh
Zero-point correction 0.202417 Eh
Thermal correction to Energy 0.215985 Eh
Thermal correction to Enthalpy 0.216930 Eh
Thermal correction to Gibbs Free Energy 0.163075 Eh
Sum of electronic and zero-point Energies -688.101281 Eh
Sum of electronic and thermal Energies -688.087713 Eh
Sum of electronic and thermal Enthalpies -688.086769 Eh
Sum of electronic and thermal Free Energies -688.140624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9706 2.3936 0.7433 4.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1406 -106.0216 -77.6231 8.7504 0.0264 0.8267

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