GENERAL INFO

Title: 000159857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -212.591430226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0462 0.0000 0.0004 0.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1835 -22.5912 -26.3092 0.0001 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -212.591430225 Eh
Zero-point correction 0.137642 Eh
Thermal correction to Energy 0.143675 Eh
Thermal correction to Enthalpy 0.144619 Eh
Thermal correction to Gibbs Free Energy 0.109107 Eh
Sum of electronic and zero-point Energies -212.453788 Eh
Sum of electronic and thermal Energies -212.447755 Eh
Sum of electronic and thermal Enthalpies -212.446811 Eh
Sum of electronic and thermal Free Energies -212.482323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0814 0.0000 0.0000 0.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1826 -22.5912 -26.3092 0.0000 -0.0002 0.0001

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