GENERAL INFO

Title: 000137781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70728
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: -350.839913666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8506 0.0918 -0.0001 0.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9646 -54.0428 -57.2748 -0.1575 0.0003 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -350.839908057 Eh
Zero-point correction 0.207008 Eh
Thermal correction to Energy 0.214918 Eh
Thermal correction to Enthalpy 0.215862 Eh
Thermal correction to Gibbs Free Energy 0.174583 Eh
Sum of electronic and zero-point Energies -350.632900 Eh
Sum of electronic and thermal Energies -350.624990 Eh
Sum of electronic and thermal Enthalpies -350.624046 Eh
Sum of electronic and thermal Free Energies -350.665325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8500 0.0967 0.0000 0.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0171 -54.0439 -57.2749 0.1734 0.0005 -0.0006

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