GENERAL INFO

Title: 000267548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O4
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: -726.359487972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7150 -0.2960 -0.8648 1.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0023 -84.5068 -90.7602 1.7904 4.9418 -2.2396

JOB |

Energies

Energy Value Units
SCF Done: -726.359488442 Eh
Zero-point correction 0.210922 Eh
Thermal correction to Energy 0.224357 Eh
Thermal correction to Enthalpy 0.225301 Eh
Thermal correction to Gibbs Free Energy 0.168815 Eh
Sum of electronic and zero-point Energies -726.148567 Eh
Sum of electronic and thermal Energies -726.135131 Eh
Sum of electronic and thermal Enthalpies -726.134187 Eh
Sum of electronic and thermal Free Energies -726.190673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7173 -0.2925 0.8641 1.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1851 -84.6178 -90.6715 -1.7832 4.7801 2.3818

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