GENERAL INFO

Title: 000021405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -291.970811270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4012 -1.0690 -0.5794 1.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5697 -50.3935 -45.1752 -2.7823 -1.4279 -1.4595

JOB |

Energies

Energy Value Units
SCF Done: -291.970815299 Eh
Zero-point correction 0.202116 Eh
Thermal correction to Energy 0.211926 Eh
Thermal correction to Enthalpy 0.212870 Eh
Thermal correction to Gibbs Free Energy 0.167614 Eh
Sum of electronic and zero-point Energies -291.768700 Eh
Sum of electronic and thermal Energies -291.758890 Eh
Sum of electronic and thermal Enthalpies -291.757946 Eh
Sum of electronic and thermal Free Energies -291.803201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4133 1.0432 0.6166 1.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5061 -50.3674 -45.3614 2.6615 1.5022 -1.7446

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