GENERAL INFO

Title: 000137491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1
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: -288.289447399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1242 0.2091 0.1723 4.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3561 -38.9893 -46.5275 -0.9055 0.3960 -0.2922

JOB |

Energies

Energy Value Units
SCF Done: -288.289445870 Eh
Zero-point correction 0.131822 Eh
Thermal correction to Energy 0.140653 Eh
Thermal correction to Enthalpy 0.141597 Eh
Thermal correction to Gibbs Free Energy 0.098627 Eh
Sum of electronic and zero-point Energies -288.157624 Eh
Sum of electronic and thermal Energies -288.148793 Eh
Sum of electronic and thermal Enthalpies -288.147849 Eh
Sum of electronic and thermal Free Energies -288.190819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1270 -0.1714 0.1429 4.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2121 -38.9689 -46.5374 -0.9547 -0.2722 0.2389

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