GENERAL INFO

Title: 000049663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -368.058036190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5908 -0.0057 0.2048 1.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4335 -55.3048 -57.9490 -0.0338 2.5159 2.0375

JOB |

Energies

Energy Value Units
SCF Done: -368.058030050 Eh
Zero-point correction 0.214221 Eh
Thermal correction to Energy 0.224385 Eh
Thermal correction to Enthalpy 0.225329 Eh
Thermal correction to Gibbs Free Energy 0.178689 Eh
Sum of electronic and zero-point Energies -367.843810 Eh
Sum of electronic and thermal Energies -367.833645 Eh
Sum of electronic and thermal Enthalpies -367.832701 Eh
Sum of electronic and thermal Free Energies -367.879341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5896 -0.0726 -0.2030 1.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8403 -54.6754 -58.6048 -0.3847 -2.5493 1.3496

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