GENERAL INFO

Title: 000013621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9891
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: -388.923428740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1767 -0.8003 0.0643 0.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8098 -57.2496 -65.0750 0.7517 -1.1620 0.1807

JOB |

Energies

Energy Value Units
SCF Done: -388.923402423 Eh
Zero-point correction 0.208710 Eh
Thermal correction to Energy 0.219362 Eh
Thermal correction to Enthalpy 0.220306 Eh
Thermal correction to Gibbs Free Energy 0.172911 Eh
Sum of electronic and zero-point Energies -388.714692 Eh
Sum of electronic and thermal Energies -388.704041 Eh
Sum of electronic and thermal Enthalpies -388.703096 Eh
Sum of electronic and thermal Free Energies -388.750492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1628 -0.8052 0.0349 0.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8550 -57.4350 -65.0016 0.8529 -1.3117 0.4418

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