GENERAL INFO

Title: 000142062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72894
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: -388.889954021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3953 0.0000 0.0000 0.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8198 -57.2979 -62.8592 0.0000 -0.0001 -0.4046

JOB |

Energies

Energy Value Units
SCF Done: -388.889951275 Eh
Zero-point correction 0.211337 Eh
Thermal correction to Energy 0.220286 Eh
Thermal correction to Enthalpy 0.221230 Eh
Thermal correction to Gibbs Free Energy 0.177537 Eh
Sum of electronic and zero-point Energies -388.678614 Eh
Sum of electronic and thermal Energies -388.669665 Eh
Sum of electronic and thermal Enthalpies -388.668721 Eh
Sum of electronic and thermal Free Energies -388.712414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3953 0.0000 0.0000 0.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8737 -57.2942 -62.8629 0.0000 0.0001 0.3783

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