GENERAL INFO

Title: 000138370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72180
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: -273.515105418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0318 -0.3511 -0.0835 1.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2403 -42.3900 -47.0193 0.1188 -0.9756 2.2365

JOB |

Energies

Energy Value Units
SCF Done: -273.515124008 Eh
Zero-point correction 0.166985 Eh
Thermal correction to Energy 0.176007 Eh
Thermal correction to Enthalpy 0.176952 Eh
Thermal correction to Gibbs Free Energy 0.133160 Eh
Sum of electronic and zero-point Energies -273.348139 Eh
Sum of electronic and thermal Energies -273.339117 Eh
Sum of electronic and thermal Enthalpies -273.338172 Eh
Sum of electronic and thermal Free Energies -273.381964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0401 0.3358 -0.0200 1.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4178 -41.6067 -47.7722 0.1014 1.0363 0.8937

Report data Creative Commons License
This HTML file Creative Commons License