GENERAL INFO

Title: 000141114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73607
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: -250.247633409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1378 0.0930 -1.5720 1.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4858 -37.7861 -37.2505 -0.0265 0.8694 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -250.247631152 Eh
Zero-point correction 0.127190 Eh
Thermal correction to Energy 0.134234 Eh
Thermal correction to Enthalpy 0.135178 Eh
Thermal correction to Gibbs Free Energy 0.096264 Eh
Sum of electronic and zero-point Energies -250.120441 Eh
Sum of electronic and thermal Energies -250.113397 Eh
Sum of electronic and thermal Enthalpies -250.112453 Eh
Sum of electronic and thermal Free Energies -250.151367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1110 0.0207 1.5767 1.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5050 -37.7836 -37.3517 -0.0170 -1.0273 0.0234

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