GENERAL INFO

Title: 000101144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -726.309145189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0395 1.1450 0.8772 1.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6810 -84.2217 -90.5665 -0.0794 -0.1315 4.9742

JOB |

Energies

Energy Value Units
SCF Done: -726.309158111 Eh
Zero-point correction 0.210588 Eh
Thermal correction to Energy 0.223811 Eh
Thermal correction to Enthalpy 0.224756 Eh
Thermal correction to Gibbs Free Energy 0.167979 Eh
Sum of electronic and zero-point Energies -726.098570 Eh
Sum of electronic and thermal Energies -726.085347 Eh
Sum of electronic and thermal Enthalpies -726.084403 Eh
Sum of electronic and thermal Free Energies -726.141179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0340 -1.1325 0.8996 1.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8814 -84.5894 -90.2883 -0.0658 -0.0878 -5.0945

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