GENERAL INFO

Title: 000069666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -289.543787095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3475 -0.0870 0.7976 0.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1064 -40.3459 -46.8603 0.5363 0.4884 0.0770

JOB |

Energies

Energy Value Units
SCF Done: -289.543792433 Eh
Zero-point correction 0.158665 Eh
Thermal correction to Energy 0.165644 Eh
Thermal correction to Enthalpy 0.166589 Eh
Thermal correction to Gibbs Free Energy 0.128171 Eh
Sum of electronic and zero-point Energies -289.385127 Eh
Sum of electronic and thermal Energies -289.378148 Eh
Sum of electronic and thermal Enthalpies -289.377204 Eh
Sum of electronic and thermal Free Energies -289.415622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3529 -0.0944 0.7945 0.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1050 -40.3975 -46.9219 0.5882 0.3430 0.0119

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