GENERAL INFO

Title: 000080548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -855.625542317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3802 -1.3147 1.7873 2.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5485 -122.9184 -132.0644 8.7786 -5.9318 6.9328

JOB |

Energies

Energy Value Units
SCF Done: -855.625560368 Eh
Zero-point correction 0.487529 Eh
Thermal correction to Energy 0.511550 Eh
Thermal correction to Enthalpy 0.512494 Eh
Thermal correction to Gibbs Free Energy 0.429924 Eh
Sum of electronic and zero-point Energies -855.138031 Eh
Sum of electronic and thermal Energies -855.114010 Eh
Sum of electronic and thermal Enthalpies -855.113066 Eh
Sum of electronic and thermal Free Energies -855.195636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3731 1.2315 -1.8469 2.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5183 -122.4809 -132.7221 -8.6926 6.5176 6.5662

Report data Creative Commons License
This HTML file Creative Commons License