GENERAL INFO

Title: 000020958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18
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: -467.424009249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.3076 0.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3513 -69.9182 -78.5362 -0.0018 -0.0003 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -467.424009249 Eh
Zero-point correction 0.264857 Eh
Thermal correction to Energy 0.277398 Eh
Thermal correction to Enthalpy 0.278343 Eh
Thermal correction to Gibbs Free Energy 0.224549 Eh
Sum of electronic and zero-point Energies -467.159152 Eh
Sum of electronic and thermal Energies -467.146611 Eh
Sum of electronic and thermal Enthalpies -467.145667 Eh
Sum of electronic and thermal Free Energies -467.199461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.3076 0.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3513 -69.9181 -78.5683 -0.0015 0.0000 0.0029

Report data Creative Commons License
This HTML file Creative Commons License