GENERAL INFO

Title: 000012750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1
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: -250.298425963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6137 0.0113 -0.9626 1.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4567 -33.8866 -40.4822 0.5939 -1.2038 -0.2337

JOB |

Energies

Energy Value Units
SCF Done: -250.298392419 Eh
Zero-point correction 0.131766 Eh
Thermal correction to Energy 0.137331 Eh
Thermal correction to Enthalpy 0.138275 Eh
Thermal correction to Gibbs Free Energy 0.103124 Eh
Sum of electronic and zero-point Energies -250.166626 Eh
Sum of electronic and thermal Energies -250.161062 Eh
Sum of electronic and thermal Enthalpies -250.160118 Eh
Sum of electronic and thermal Free Energies -250.195268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2725 -0.5779 0.9462 1.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3625 -33.9843 -40.6040 0.5781 -0.5360 -0.7970

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