GENERAL INFO

Title: 000141708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 O 2
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: -856.818827026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1085 0.3549 -1.3439 1.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8763 -122.9563 -131.2512 5.8634 -4.4345 1.5056

JOB |

Energies

Energy Value Units
SCF Done: -856.818811526 Eh
Zero-point correction 0.504444 Eh
Thermal correction to Energy 0.531298 Eh
Thermal correction to Enthalpy 0.532242 Eh
Thermal correction to Gibbs Free Energy 0.442467 Eh
Sum of electronic and zero-point Energies -856.314368 Eh
Sum of electronic and thermal Energies -856.287513 Eh
Sum of electronic and thermal Enthalpies -856.286569 Eh
Sum of electronic and thermal Free Energies -856.376345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1074 0.3363 -1.3496 1.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6340 -123.0477 -131.2262 5.7748 -4.6231 1.5070

Report data Creative Commons License
This HTML file Creative Commons License