GENERAL INFO

Title: 000007269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4567
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: -388.931241527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2578 -57.6080 -64.6750 0.0002 0.0058 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -388.931241527 Eh
Zero-point correction 0.207639 Eh
Thermal correction to Energy 0.218654 Eh
Thermal correction to Enthalpy 0.219599 Eh
Thermal correction to Gibbs Free Energy 0.172006 Eh
Sum of electronic and zero-point Energies -388.723602 Eh
Sum of electronic and thermal Energies -388.712587 Eh
Sum of electronic and thermal Enthalpies -388.711643 Eh
Sum of electronic and thermal Free Energies -388.759236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2578 -57.6080 -64.6750 0.0001 0.0037 -0.0002

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