GENERAL INFO

Title: 000276166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14
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: -350.815899384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2329 0.6716 -0.0079 1.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1852 -52.1700 -60.9828 0.5277 0.1261 0.0803

JOB |

Energies

Energy Value Units
SCF Done: -350.815900407 Eh
Zero-point correction 0.199548 Eh
Thermal correction to Energy 0.210765 Eh
Thermal correction to Enthalpy 0.211709 Eh
Thermal correction to Gibbs Free Energy 0.162848 Eh
Sum of electronic and zero-point Energies -350.616352 Eh
Sum of electronic and thermal Energies -350.605136 Eh
Sum of electronic and thermal Enthalpies -350.604192 Eh
Sum of electronic and thermal Free Energies -350.653053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2356 0.6665 0.0026 1.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3153 -52.2390 -60.9851 0.6358 -0.0053 0.0000

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