GENERAL INFO

Title: 000243522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N
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: -328.746865789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3963 0.0872 0.4240 0.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9833 -50.3735 -50.1302 0.7131 0.5912 0.9753

JOB |

Energies

Energy Value Units
SCF Done: -328.746833415 Eh
Zero-point correction 0.181986 Eh
Thermal correction to Energy 0.192342 Eh
Thermal correction to Enthalpy 0.193286 Eh
Thermal correction to Gibbs Free Energy 0.146679 Eh
Sum of electronic and zero-point Energies -328.564847 Eh
Sum of electronic and thermal Energies -328.554491 Eh
Sum of electronic and thermal Enthalpies -328.553547 Eh
Sum of electronic and thermal Free Energies -328.600154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3412 0.4727 -0.0749 0.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2297 -50.4994 -49.9499 0.4631 -0.9009 -0.9530

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