GENERAL INFO

Title: 000095605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60802
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: -388.890808218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2442 -0.1772 -0.0081 0.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7123 -59.7669 -61.5999 0.6068 -0.5829 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -388.890777449 Eh
Zero-point correction 0.213408 Eh
Thermal correction to Energy 0.221061 Eh
Thermal correction to Enthalpy 0.222005 Eh
Thermal correction to Gibbs Free Energy 0.181454 Eh
Sum of electronic and zero-point Energies -388.677369 Eh
Sum of electronic and thermal Energies -388.669717 Eh
Sum of electronic and thermal Enthalpies -388.668772 Eh
Sum of electronic and thermal Free Energies -388.709324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2408 -0.1820 -0.0039 0.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6900 -59.7980 -61.6207 0.6387 -0.5652 0.0286

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