GENERAL INFO

Title: 000012416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12782
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: -250.316504128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1594 -0.0004 0.0016 4.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1381 -36.3159 -36.3165 -0.0014 0.0087 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -250.316508591 Eh
Zero-point correction 0.127607 Eh
Thermal correction to Energy 0.135056 Eh
Thermal correction to Enthalpy 0.136001 Eh
Thermal correction to Gibbs Free Energy 0.097156 Eh
Sum of electronic and zero-point Energies -250.188901 Eh
Sum of electronic and thermal Energies -250.181452 Eh
Sum of electronic and thermal Enthalpies -250.180508 Eh
Sum of electronic and thermal Free Energies -250.219353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1594 -0.0011 -0.0022 4.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4569 -36.3154 -36.3170 0.0051 0.0048 0.0009

Report data Creative Commons License
This HTML file Creative Commons License