GENERAL INFO

Title: 000138743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -212.256305522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2493 -2.2956 0.0098 2.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8677 -34.3316 -32.3036 0.9328 0.0017 0.0087

JOB |

Energies

Energy Value Units
SCF Done: -212.256308508 Eh
Zero-point correction 0.121258 Eh
Thermal correction to Energy 0.127499 Eh
Thermal correction to Enthalpy 0.128443 Eh
Thermal correction to Gibbs Free Energy 0.091982 Eh
Sum of electronic and zero-point Energies -212.135051 Eh
Sum of electronic and thermal Energies -212.128810 Eh
Sum of electronic and thermal Enthalpies -212.127865 Eh
Sum of electronic and thermal Free Energies -212.164326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3061 2.2887 0.0068 2.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9167 -34.6254 -32.3036 1.0878 -0.0015 -0.0041

Report data Creative Commons License
This HTML file Creative Commons License