GENERAL INFO

Title: 000201602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -305.925149775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6242 0.9058 0.0030 6.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4058 -33.6605 -34.6821 1.7402 0.0074 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -305.925145863 Eh
Zero-point correction 0.158474 Eh
Thermal correction to Energy 0.167026 Eh
Thermal correction to Enthalpy 0.167971 Eh
Thermal correction to Gibbs Free Energy 0.126153 Eh
Sum of electronic and zero-point Energies -305.766671 Eh
Sum of electronic and thermal Energies -305.758119 Eh
Sum of electronic and thermal Enthalpies -305.757175 Eh
Sum of electronic and thermal Free Energies -305.798992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8308 -1.0205 -0.0043 5.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4110 -33.6667 -34.6821 1.8757 0.0057 0.0054

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