GENERAL INFO

Title: 000013629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9883
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: -388.926409975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3121 0.3188 -0.1173 0.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6119 -57.3456 -65.0768 -0.3572 1.2395 0.3291

JOB |

Energies

Energy Value Units
SCF Done: -388.926407710 Eh
Zero-point correction 0.208355 Eh
Thermal correction to Energy 0.219200 Eh
Thermal correction to Enthalpy 0.220144 Eh
Thermal correction to Gibbs Free Energy 0.170629 Eh
Sum of electronic and zero-point Energies -388.718053 Eh
Sum of electronic and thermal Energies -388.707208 Eh
Sum of electronic and thermal Enthalpies -388.706264 Eh
Sum of electronic and thermal Free Energies -388.755779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3139 0.3166 0.1186 0.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6010 -57.3717 -65.0805 0.3366 1.2462 -0.3229

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