GENERAL INFO

Title: 000169557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102776
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: -467.419934479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1919 -0.7369 0.0001 0.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0993 -70.0527 -77.9842 0.7401 0.0008 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -467.419949334 Eh
Zero-point correction 0.264100 Eh
Thermal correction to Energy 0.276880 Eh
Thermal correction to Enthalpy 0.277824 Eh
Thermal correction to Gibbs Free Energy 0.226305 Eh
Sum of electronic and zero-point Energies -467.155849 Eh
Sum of electronic and thermal Energies -467.143069 Eh
Sum of electronic and thermal Enthalpies -467.142125 Eh
Sum of electronic and thermal Free Energies -467.193644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1810 -0.7398 -0.0001 0.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1085 -70.1509 -77.9843 -0.8136 0.0008 0.0004

Report data Creative Commons License
This HTML file Creative Commons License