GENERAL INFO

Title: 000144751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79816
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: -388.883566552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2623 -0.0001 0.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3346 -55.9281 -64.7685 0.0000 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -388.883566553 Eh
Zero-point correction 0.205545 Eh
Thermal correction to Energy 0.217354 Eh
Thermal correction to Enthalpy 0.218298 Eh
Thermal correction to Gibbs Free Energy 0.168786 Eh
Sum of electronic and zero-point Energies -388.678022 Eh
Sum of electronic and thermal Energies -388.666213 Eh
Sum of electronic and thermal Enthalpies -388.665268 Eh
Sum of electronic and thermal Free Energies -388.714781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2623 0.0001 0.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3346 -55.9471 -64.7686 -0.0003 -0.0002 0.0000

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