GENERAL INFO

Title: 000102522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -305.610759248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3634 -3.0194 -0.4676 3.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0715 -43.3278 -44.4818 -4.3267 0.2480 -1.1742

JOB |

Energies

Energy Value Units
SCF Done: -305.610742291 Eh
Zero-point correction 0.146488 Eh
Thermal correction to Energy 0.154169 Eh
Thermal correction to Enthalpy 0.155114 Eh
Thermal correction to Gibbs Free Energy 0.114833 Eh
Sum of electronic and zero-point Energies -305.464254 Eh
Sum of electronic and thermal Energies -305.456573 Eh
Sum of electronic and thermal Enthalpies -305.455629 Eh
Sum of electronic and thermal Free Energies -305.495910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2103 -3.0440 0.6811 3.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7603 -43.9227 -44.6356 4.3353 0.0522 1.1989

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