GENERAL INFO

Title: 000092453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -997.939100010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9534 -2.0698 -1.4543 3.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9416 -123.0649 -117.8038 11.2247 -10.6973 4.9984

JOB |

Energies

Energy Value Units
SCF Done: -997.938994812 Eh
Zero-point correction 0.362005 Eh
Thermal correction to Energy 0.386474 Eh
Thermal correction to Enthalpy 0.387418 Eh
Thermal correction to Gibbs Free Energy 0.304287 Eh
Sum of electronic and zero-point Energies -997.576990 Eh
Sum of electronic and thermal Energies -997.552521 Eh
Sum of electronic and thermal Enthalpies -997.551577 Eh
Sum of electronic and thermal Free Energies -997.634708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3646 1.9164 0.9735 3.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6016 -119.7615 -121.1077 -12.0545 8.1352 6.7847

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