GENERAL INFO

Title: 000145003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79642
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: -388.848452749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1334 0.0000 0.1421 0.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0150 -60.7667 -60.6149 -0.0002 0.8235 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -388.848467219 Eh
Zero-point correction 0.211720 Eh
Thermal correction to Energy 0.220417 Eh
Thermal correction to Enthalpy 0.221361 Eh
Thermal correction to Gibbs Free Energy 0.177934 Eh
Sum of electronic and zero-point Energies -388.636747 Eh
Sum of electronic and thermal Energies -388.628051 Eh
Sum of electronic and thermal Enthalpies -388.627106 Eh
Sum of electronic and thermal Free Energies -388.670533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1358 0.0000 0.1398 0.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9800 -60.7666 -60.6762 0.0000 -0.7812 0.0000

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