GENERAL INFO

Title: 000118438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -331.210536457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8519 -0.6383 -0.0486 1.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6652 -51.4786 -52.4076 0.6256 1.3514 -0.7551

JOB |

Energies

Energy Value Units
SCF Done: -331.210535959 Eh
Zero-point correction 0.228870 Eh
Thermal correction to Energy 0.240087 Eh
Thermal correction to Enthalpy 0.241031 Eh
Thermal correction to Gibbs Free Energy 0.193167 Eh
Sum of electronic and zero-point Energies -330.981666 Eh
Sum of electronic and thermal Energies -330.970449 Eh
Sum of electronic and thermal Enthalpies -330.969505 Eh
Sum of electronic and thermal Free Energies -331.017369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7229 0.7804 -0.0666 1.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3321 -51.7835 -52.4560 1.3082 -1.2416 0.9888

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