GENERAL INFO

Title: 000269418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14
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: -388.847540922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7889 -0.0237 -0.1503 1.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6663 -60.3664 -60.9047 -0.2919 -0.4034 -2.5764

JOB |

Energies

Energy Value Units
SCF Done: -388.847545610 Eh
Zero-point correction 0.206651 Eh
Thermal correction to Energy 0.217262 Eh
Thermal correction to Enthalpy 0.218207 Eh
Thermal correction to Gibbs Free Energy 0.171690 Eh
Sum of electronic and zero-point Energies -388.640895 Eh
Sum of electronic and thermal Energies -388.630283 Eh
Sum of electronic and thermal Enthalpies -388.629339 Eh
Sum of electronic and thermal Free Energies -388.675855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7849 0.0296 -0.1917 1.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1324 -60.3069 -60.9373 -0.3257 0.4445 2.5623

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