GENERAL INFO

Title: 000140254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72863
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: -350.777302999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9745 0.2303 0.0083 1.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5442 -53.2992 -58.2937 3.8199 -0.5549 -0.1736

JOB |

Energies

Energy Value Units
SCF Done: -350.777305976 Eh
Zero-point correction 0.199908 Eh
Thermal correction to Energy 0.211499 Eh
Thermal correction to Enthalpy 0.212443 Eh
Thermal correction to Gibbs Free Energy 0.160875 Eh
Sum of electronic and zero-point Energies -350.577398 Eh
Sum of electronic and thermal Energies -350.565807 Eh
Sum of electronic and thermal Enthalpies -350.564863 Eh
Sum of electronic and thermal Free Energies -350.616431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9769 0.2199 0.0093 1.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8583 -53.2465 -58.2964 3.9230 -0.5274 -0.1423

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