GENERAL INFO

Title: 000085227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -461.390784568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9258 -0.3813 -0.1129 1.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9233 -69.2296 -70.6163 5.0126 -1.0105 5.1947

JOB |

Energies

Energy Value Units
SCF Done: -461.390741063 Eh
Zero-point correction 0.235065 Eh
Thermal correction to Energy 0.247414 Eh
Thermal correction to Enthalpy 0.248359 Eh
Thermal correction to Gibbs Free Energy 0.195913 Eh
Sum of electronic and zero-point Energies -461.155676 Eh
Sum of electronic and thermal Energies -461.143327 Eh
Sum of electronic and thermal Enthalpies -461.142382 Eh
Sum of electronic and thermal Free Energies -461.194828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9444 0.3087 -0.1668 1.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5605 -71.2098 -69.2045 4.7463 0.0224 -5.2236

Report data Creative Commons License
This HTML file Creative Commons License