GENERAL INFO

Title: 000028906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -460.228796926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3957 -0.8291 0.0507 0.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0507 -72.4354 -68.1463 2.2865 0.2476 -0.9501

JOB |

Energies

Energy Value Units
SCF Done: -460.228794380 Eh
Zero-point correction 0.212578 Eh
Thermal correction to Energy 0.224593 Eh
Thermal correction to Enthalpy 0.225538 Eh
Thermal correction to Gibbs Free Energy 0.173663 Eh
Sum of electronic and zero-point Energies -460.016217 Eh
Sum of electronic and thermal Energies -460.004201 Eh
Sum of electronic and thermal Enthalpies -460.003257 Eh
Sum of electronic and thermal Free Energies -460.055131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3507 0.8502 -0.0333 0.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3607 -72.0011 -68.3529 3.0301 -0.6710 1.2611

Report data Creative Commons License
This HTML file Creative Commons License