GENERAL INFO

Title: simnme2b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H10N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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: -306.017699892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.0700 0.0005 3.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0439 -47.6813 -45.0346 0.0001 -0.0602 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -306.017699892 Eh
Zero-point correction 0.149941 Eh
Thermal correction to Energy 0.157575 Eh
Thermal correction to Enthalpy 0.158520 Eh
Thermal correction to Gibbs Free Energy 0.118264 Eh
Sum of electronic and zero-point Energies -305.867759 Eh
Sum of electronic and thermal Energies -305.860125 Eh
Sum of electronic and thermal Enthalpies -305.859180 Eh
Sum of electronic and thermal Free Energies -305.899436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.0700 0.0005 3.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0439 -47.6813 -45.0346 0.0001 -0.0602 -0.0011

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