GENERAL INFO

Title: 000068161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40600
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: -250.312161199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4989 0.0241 -0.1661 2.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6102 -33.5614 -36.9496 -0.8350 0.3773 0.4341

JOB |

Energies

Energy Value Units
SCF Done: -250.312179489 Eh
Zero-point correction 0.131857 Eh
Thermal correction to Energy 0.137388 Eh
Thermal correction to Enthalpy 0.138332 Eh
Thermal correction to Gibbs Free Energy 0.103089 Eh
Sum of electronic and zero-point Energies -250.180322 Eh
Sum of electronic and thermal Energies -250.174792 Eh
Sum of electronic and thermal Enthalpies -250.173847 Eh
Sum of electronic and thermal Free Energies -250.209091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1295 2.2326 -0.1045 2.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8102 -41.7201 -36.9337 -3.3200 -0.2636 0.3727

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