GENERAL INFO

Title: 000015265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 38
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: -707.705654756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0138 0.0315 0.0849 0.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0066 -120.8494 -117.5331 0.2336 -0.5644 -0.8081

JOB |

Energies

Energy Value Units
SCF Done: -707.705703582 Eh
Zero-point correction 0.520232 Eh
Thermal correction to Energy 0.545308 Eh
Thermal correction to Enthalpy 0.546253 Eh
Thermal correction to Gibbs Free Energy 0.461967 Eh
Sum of electronic and zero-point Energies -707.185472 Eh
Sum of electronic and thermal Energies -707.160395 Eh
Sum of electronic and thermal Enthalpies -707.159451 Eh
Sum of electronic and thermal Free Energies -707.243737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0141 0.0284 -0.0860 0.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0113 -120.7861 -117.5927 -0.2471 -0.5421 0.9271

Report data Creative Commons License
This HTML file Creative Commons License