GENERAL INFO

Title: 000029587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 4
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: -688.318293999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8153 -0.8750 -0.1661 5.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6647 -77.1801 -84.3829 -12.0121 -0.2768 -0.1025

JOB |

Energies

Energy Value Units
SCF Done: -688.318287739 Eh
Zero-point correction 0.202148 Eh
Thermal correction to Energy 0.216468 Eh
Thermal correction to Enthalpy 0.217412 Eh
Thermal correction to Gibbs Free Energy 0.160122 Eh
Sum of electronic and zero-point Energies -688.116140 Eh
Sum of electronic and thermal Energies -688.101820 Eh
Sum of electronic and thermal Enthalpies -688.100876 Eh
Sum of electronic and thermal Free Energies -688.158166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8125 -0.9089 -0.0122 5.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1688 -77.2912 -84.3687 -11.9921 0.0847 -0.1355

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