GENERAL INFO

Title: 000080211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -463.776726568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3155 -0.1688 -0.5718 1.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0465 -68.5451 -71.2926 3.1866 0.2801 -0.4732

JOB |

Energies

Energy Value Units
SCF Done: -463.776724347 Eh
Zero-point correction 0.280187 Eh
Thermal correction to Energy 0.293013 Eh
Thermal correction to Enthalpy 0.293957 Eh
Thermal correction to Gibbs Free Energy 0.243767 Eh
Sum of electronic and zero-point Energies -463.496537 Eh
Sum of electronic and thermal Energies -463.483712 Eh
Sum of electronic and thermal Enthalpies -463.482768 Eh
Sum of electronic and thermal Free Energies -463.532957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3185 0.1955 0.5560 1.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0592 -68.6042 -71.2889 -3.1972 -0.2084 -0.5607

Report data Creative Commons License
This HTML file Creative Commons License