GENERAL INFO

Title: 000237068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O6
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: -994.388730299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7207 -1.8654 0.0302 2.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7849 -116.5326 -113.4813 9.6560 -3.5631 -0.1076

JOB |

Energies

Energy Value Units
SCF Done: -994.388724767 Eh
Zero-point correction 0.299012 Eh
Thermal correction to Energy 0.320590 Eh
Thermal correction to Enthalpy 0.321535 Eh
Thermal correction to Gibbs Free Energy 0.246053 Eh
Sum of electronic and zero-point Energies -994.089713 Eh
Sum of electronic and thermal Energies -994.068134 Eh
Sum of electronic and thermal Enthalpies -994.067190 Eh
Sum of electronic and thermal Free Energies -994.142671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6502 1.7014 -0.8264 2.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8823 -116.2468 -114.4797 -7.0224 6.9207 1.4708

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