GENERAL INFO

Title: 000039848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -854.373726194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1049 0.9064 1.4760 2.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0742 -120.1788 -127.8142 -0.6677 -4.8058 1.1079

JOB |

Energies

Energy Value Units
SCF Done: -854.373737408 Eh
Zero-point correction 0.459401 Eh
Thermal correction to Energy 0.484302 Eh
Thermal correction to Enthalpy 0.485246 Eh
Thermal correction to Gibbs Free Energy 0.400126 Eh
Sum of electronic and zero-point Energies -853.914336 Eh
Sum of electronic and thermal Energies -853.889436 Eh
Sum of electronic and thermal Enthalpies -853.888492 Eh
Sum of electronic and thermal Free Energies -853.973611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1877 -0.8458 1.4469 2.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9697 -119.9220 -128.0536 -0.3632 4.5587 -1.2844

Report data Creative Commons License
This HTML file Creative Commons License