GENERAL INFO

Title: 000176983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14
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: -388.869890860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7802 1.0475 -0.1133 1.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1825 -58.3843 -64.2001 -0.5531 0.6681 -0.0687

JOB |

Energies

Energy Value Units
SCF Done: -388.869885998 Eh
Zero-point correction 0.207332 Eh
Thermal correction to Energy 0.218002 Eh
Thermal correction to Enthalpy 0.218946 Eh
Thermal correction to Gibbs Free Energy 0.171495 Eh
Sum of electronic and zero-point Energies -388.662554 Eh
Sum of electronic and thermal Energies -388.651884 Eh
Sum of electronic and thermal Enthalpies -388.650940 Eh
Sum of electronic and thermal Free Energies -388.698391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7734 -1.0562 -0.0739 1.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1951 -58.5081 -64.1974 -0.6256 -0.6435 -0.1581

Report data Creative Commons License
This HTML file Creative Commons License