GENERAL INFO

Title: 000190408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 4
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: -928.580535959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4731 -2.4352 0.6965 4.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2082 -127.4306 -124.9765 13.8847 -0.1253 -3.1324

JOB |

Energies

Energy Value Units
SCF Done: -928.580545527 Eh
Zero-point correction 0.456985 Eh
Thermal correction to Energy 0.482315 Eh
Thermal correction to Enthalpy 0.483259 Eh
Thermal correction to Gibbs Free Energy 0.399678 Eh
Sum of electronic and zero-point Energies -928.123561 Eh
Sum of electronic and thermal Energies -928.098231 Eh
Sum of electronic and thermal Enthalpies -928.097286 Eh
Sum of electronic and thermal Free Energies -928.180868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4858 2.3857 -0.7959 4.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5562 -127.8531 -124.7119 -13.8938 0.8249 -3.0992

Report data Creative Commons License
This HTML file Creative Commons License