GENERAL INFO

Title: 000078479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 20 N 4
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: -497.026711618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.6367 -0.1569 0.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3557 -71.1559 -69.8734 -0.0167 0.0010 -7.1823

JOB |

Energies

Energy Value Units
SCF Done: -497.026636733 Eh
Zero-point correction 0.280000 Eh
Thermal correction to Energy 0.295542 Eh
Thermal correction to Enthalpy 0.296486 Eh
Thermal correction to Gibbs Free Energy 0.234844 Eh
Sum of electronic and zero-point Energies -496.746637 Eh
Sum of electronic and thermal Energies -496.731095 Eh
Sum of electronic and thermal Enthalpies -496.730151 Eh
Sum of electronic and thermal Free Energies -496.791792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.6172 -0.2215 0.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3567 -69.6633 -71.3593 -0.0148 -0.0068 7.1645

Report data Creative Commons License
This HTML file Creative Commons License