GENERAL INFO

Title: 000263049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O6
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: -996.784739035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0128 -0.0819 -5.0639 5.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0144 -131.5282 -119.1438 20.7073 -0.3116 0.2099

JOB |

Energies

Energy Value Units
SCF Done: -996.784596408 Eh
Zero-point correction 0.348269 Eh
Thermal correction to Energy 0.368551 Eh
Thermal correction to Enthalpy 0.369495 Eh
Thermal correction to Gibbs Free Energy 0.293925 Eh
Sum of electronic and zero-point Energies -996.436328 Eh
Sum of electronic and thermal Energies -996.416046 Eh
Sum of electronic and thermal Enthalpies -996.415102 Eh
Sum of electronic and thermal Free Energies -996.490672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0127 5.0645 -0.0095 5.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8303 -116.6195 -127.7201 0.0560 23.3658 -0.0068

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