GENERAL INFO

Title: 000087906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12
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: -273.531044285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2488 0.0000 0.0925 0.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3350 -42.7553 -46.0480 0.0001 0.1521 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -273.531043893 Eh
Zero-point correction 0.169166 Eh
Thermal correction to Energy 0.176561 Eh
Thermal correction to Enthalpy 0.177505 Eh
Thermal correction to Gibbs Free Energy 0.138365 Eh
Sum of electronic and zero-point Energies -273.361878 Eh
Sum of electronic and thermal Energies -273.354483 Eh
Sum of electronic and thermal Enthalpies -273.353539 Eh
Sum of electronic and thermal Free Energies -273.392679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2491 0.0000 -0.0918 0.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3780 -42.7553 -46.0474 0.0000 0.1409 0.0001

Report data Creative Commons License
This HTML file Creative Commons License