GENERAL INFO

Title: 000164723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 6
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: -1147.83214921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2302 -0.2114 0.6731 0.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0069 -155.0010 -136.7339 -19.1327 -11.1252 0.6894

JOB |

Energies

Energy Value Units
SCF Done: -1147.83215333 Eh
Zero-point correction 0.346466 Eh
Thermal correction to Energy 0.369555 Eh
Thermal correction to Enthalpy 0.370499 Eh
Thermal correction to Gibbs Free Energy 0.293813 Eh
Sum of electronic and zero-point Energies -1147.485687 Eh
Sum of electronic and thermal Energies -1147.462599 Eh
Sum of electronic and thermal Enthalpies -1147.461654 Eh
Sum of electronic and thermal Free Energies -1147.538340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2688 0.1352 0.6781 0.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0007 -163.1887 -136.6235 -23.4105 9.9006 0.1863

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