GENERAL INFO

Title: 000246084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151930
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: -996.796045589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1122 -0.3618 0.3673 4.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2015 -112.7159 -121.0972 -1.0255 1.8545 -0.1762

JOB |

Energies

Energy Value Units
SCF Done: -996.795921967 Eh
Zero-point correction 0.347026 Eh
Thermal correction to Energy 0.368193 Eh
Thermal correction to Enthalpy 0.369138 Eh
Thermal correction to Gibbs Free Energy 0.294176 Eh
Sum of electronic and zero-point Energies -996.448896 Eh
Sum of electronic and thermal Energies -996.427729 Eh
Sum of electronic and thermal Enthalpies -996.426784 Eh
Sum of electronic and thermal Free Energies -996.501746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0899 0.5533 -0.3817 4.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2373 -112.6632 -121.0774 1.4428 -1.6198 -0.8011

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