GENERAL INFO

Title: 000010703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6435
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: -388.919270744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5700 -0.4822 0.0001 0.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6991 -56.8483 -65.5661 -0.1049 0.0005 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -388.919297383 Eh
Zero-point correction 0.208953 Eh
Thermal correction to Energy 0.219417 Eh
Thermal correction to Enthalpy 0.220361 Eh
Thermal correction to Gibbs Free Energy 0.172959 Eh
Sum of electronic and zero-point Energies -388.710344 Eh
Sum of electronic and thermal Energies -388.699880 Eh
Sum of electronic and thermal Enthalpies -388.698936 Eh
Sum of electronic and thermal Free Energies -388.746338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5484 0.5066 -0.0001 0.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8528 -56.8789 -65.5667 -0.0210 -0.0005 -0.0015

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