GENERAL INFO

Title: 000086062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53823
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: -291.971204309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2356 0.3910 0.4035 1.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0544 -47.7802 -44.6222 -2.1532 0.4206 -1.1181

JOB |

Energies

Energy Value Units
SCF Done: -291.971203632 Eh
Zero-point correction 0.201993 Eh
Thermal correction to Energy 0.211823 Eh
Thermal correction to Enthalpy 0.212767 Eh
Thermal correction to Gibbs Free Energy 0.167652 Eh
Sum of electronic and zero-point Energies -291.769211 Eh
Sum of electronic and thermal Energies -291.759381 Eh
Sum of electronic and thermal Enthalpies -291.758437 Eh
Sum of electronic and thermal Free Energies -291.803552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2313 -0.3497 -0.4516 1.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0762 -47.5182 -44.9243 2.1869 -0.1413 -1.4605

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