GENERAL INFO

Title: 000140174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73903
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: -388.867745613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2698 0.0000 -0.3584 0.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7334 -59.5700 -62.0334 0.0000 0.1829 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -388.867724498 Eh
Zero-point correction 0.211376 Eh
Thermal correction to Energy 0.219802 Eh
Thermal correction to Enthalpy 0.220747 Eh
Thermal correction to Gibbs Free Energy 0.178833 Eh
Sum of electronic and zero-point Energies -388.656348 Eh
Sum of electronic and thermal Energies -388.647922 Eh
Sum of electronic and thermal Enthalpies -388.646978 Eh
Sum of electronic and thermal Free Energies -388.688891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2778 0.0000 -0.3523 0.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7489 -59.5700 -62.0439 0.0000 0.1166 0.0000

Report data Creative Commons License
This HTML file Creative Commons License