GENERAL INFO

Title: 000243938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12N2
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: -306.803078805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6100 -0.3919 -0.7003 1.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5770 -45.6239 -41.5333 1.8085 3.0874 -1.4287

JOB |

Energies

Energy Value Units
SCF Done: -306.803038630 Eh
Zero-point correction 0.171146 Eh
Thermal correction to Energy 0.178993 Eh
Thermal correction to Enthalpy 0.179937 Eh
Thermal correction to Gibbs Free Energy 0.139309 Eh
Sum of electronic and zero-point Energies -306.631892 Eh
Sum of electronic and thermal Energies -306.624045 Eh
Sum of electronic and thermal Enthalpies -306.623101 Eh
Sum of electronic and thermal Free Energies -306.663730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2967 -1.2870 1.2211 1.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4104 -40.5603 -43.6636 1.5416 -1.7477 2.7627

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