GENERAL INFO

Title: 000138380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -350.842167026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0126 0.3442 -0.0002 0.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3660 -54.7583 -57.1274 -0.3326 -0.0004 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -350.842164804 Eh
Zero-point correction 0.206350 Eh
Thermal correction to Energy 0.214492 Eh
Thermal correction to Enthalpy 0.215436 Eh
Thermal correction to Gibbs Free Energy 0.174179 Eh
Sum of electronic and zero-point Energies -350.635815 Eh
Sum of electronic and thermal Energies -350.627673 Eh
Sum of electronic and thermal Enthalpies -350.626729 Eh
Sum of electronic and thermal Free Energies -350.667986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0136 -0.3442 0.0000 0.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3679 -54.7730 -57.1274 0.3330 -0.0001 -0.0011

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