GENERAL INFO

Title: 000252153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O6
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: -998.018577229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2433 0.5457 -1.0295 4.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5566 -108.9321 -118.7502 -3.3337 1.1985 -8.3810

JOB |

Energies

Energy Value Units
SCF Done: -998.018499095 Eh
Zero-point correction 0.365683 Eh
Thermal correction to Energy 0.389167 Eh
Thermal correction to Enthalpy 0.390111 Eh
Thermal correction to Gibbs Free Energy 0.308978 Eh
Sum of electronic and zero-point Energies -997.652816 Eh
Sum of electronic and thermal Energies -997.629333 Eh
Sum of electronic and thermal Enthalpies -997.628388 Eh
Sum of electronic and thermal Free Energies -997.709521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5506 4.0032 0.9622 4.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9908 -116.9517 -120.6493 2.4041 7.2434 1.9814

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