GENERAL INFO

Title: 000243519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147631
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: -328.756326367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0365 1.0067 0.1402 1.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0661 -49.8630 -48.8765 -0.6019 0.6070 0.5298

JOB |

Energies

Energy Value Units
SCF Done: -328.756307809 Eh
Zero-point correction 0.184080 Eh
Thermal correction to Energy 0.194709 Eh
Thermal correction to Enthalpy 0.195653 Eh
Thermal correction to Gibbs Free Energy 0.146743 Eh
Sum of electronic and zero-point Energies -328.572228 Eh
Sum of electronic and thermal Energies -328.561599 Eh
Sum of electronic and thermal Enthalpies -328.560655 Eh
Sum of electronic and thermal Free Energies -328.609565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0382 -0.8736 -0.5164 1.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9255 -49.9863 -48.5826 0.6796 -0.4631 0.0908

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