GENERAL INFO

Title: 000138803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71791
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: -350.844764901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1724 0.2731 0.0725 0.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0395 -54.5726 -56.1443 0.8842 -1.3244 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -350.844711119 Eh
Zero-point correction 0.207521 Eh
Thermal correction to Energy 0.214994 Eh
Thermal correction to Enthalpy 0.215938 Eh
Thermal correction to Gibbs Free Energy 0.176209 Eh
Sum of electronic and zero-point Energies -350.637191 Eh
Sum of electronic and thermal Energies -350.629717 Eh
Sum of electronic and thermal Enthalpies -350.628773 Eh
Sum of electronic and thermal Free Energies -350.668502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1392 -0.2915 0.0749 0.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8001 -54.8268 -56.1586 1.0650 1.2953 -0.1910

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