GENERAL INFO

Title: 000102483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -290.763304870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1458 0.0294 0.8573 0.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9530 -43.8195 -46.3749 0.2582 0.3699 0.0403

JOB |

Energies

Energy Value Units
SCF Done: -290.763317379 Eh
Zero-point correction 0.181174 Eh
Thermal correction to Energy 0.189074 Eh
Thermal correction to Enthalpy 0.190018 Eh
Thermal correction to Gibbs Free Energy 0.149220 Eh
Sum of electronic and zero-point Energies -290.582144 Eh
Sum of electronic and thermal Energies -290.574243 Eh
Sum of electronic and thermal Enthalpies -290.573299 Eh
Sum of electronic and thermal Free Energies -290.614097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1432 0.0459 0.8570 0.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9263 -43.8360 -46.4105 0.2658 0.3401 -0.0077

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