GENERAL INFO

Title: 000124779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 2
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: -306.740968847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8520 -0.4656 0.0039 1.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0732 -40.2539 -49.0386 1.8400 -0.0475 -0.1939

JOB |

Energies

Energy Value Units
SCF Done: -306.740982866 Eh
Zero-point correction 0.167696 Eh
Thermal correction to Energy 0.176178 Eh
Thermal correction to Enthalpy 0.177123 Eh
Thermal correction to Gibbs Free Energy 0.135036 Eh
Sum of electronic and zero-point Energies -306.573287 Eh
Sum of electronic and thermal Energies -306.564804 Eh
Sum of electronic and thermal Enthalpies -306.563860 Eh
Sum of electronic and thermal Free Energies -306.605947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 -1.9098 -0.0008 1.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7863 -47.8939 -49.0423 -0.0253 0.0987 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License