GENERAL INFO

Title: 000006380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -213.827886547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0005 -0.0002 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6290 -25.6254 -25.6263 -0.0024 0.0000 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -213.827905785 Eh
Zero-point correction 0.160194 Eh
Thermal correction to Energy 0.167247 Eh
Thermal correction to Enthalpy 0.168191 Eh
Thermal correction to Gibbs Free Energy 0.130660 Eh
Sum of electronic and zero-point Energies -213.667712 Eh
Sum of electronic and thermal Energies -213.660659 Eh
Sum of electronic and thermal Enthalpies -213.659715 Eh
Sum of electronic and thermal Free Energies -213.697246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0001 0.0005 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6235 -25.6270 -25.6297 0.0008 0.0008 -0.0007

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