GENERAL INFO

Title: 000174513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 2
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: -306.763584764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9901 -1.1729 1.5399 2.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3215 -43.0026 -43.2625 2.5998 -1.0688 1.1591

JOB |

Energies

Energy Value Units
SCF Done: -306.763602071 Eh
Zero-point correction 0.167799 Eh
Thermal correction to Energy 0.177172 Eh
Thermal correction to Enthalpy 0.178116 Eh
Thermal correction to Gibbs Free Energy 0.133412 Eh
Sum of electronic and zero-point Energies -306.595803 Eh
Sum of electronic and thermal Energies -306.586431 Eh
Sum of electronic and thermal Enthalpies -306.585486 Eh
Sum of electronic and thermal Free Energies -306.630190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0024 -1.2539 1.4664 2.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4202 -43.2321 -43.2147 2.7612 -0.9676 1.2424

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