GENERAL INFO

Title: 000249133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N8
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: -713.400613960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0087 -0.2453 0.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9869 -83.0262 -91.0417 11.9036 0.3800 0.3826

JOB |

Energies

Energy Value Units
SCF Done: -713.400633515 Eh
Zero-point correction 0.252404 Eh
Thermal correction to Energy 0.269195 Eh
Thermal correction to Enthalpy 0.270140 Eh
Thermal correction to Gibbs Free Energy 0.206927 Eh
Sum of electronic and zero-point Energies -713.148229 Eh
Sum of electronic and thermal Energies -713.131438 Eh
Sum of electronic and thermal Enthalpies -713.130494 Eh
Sum of electronic and thermal Free Energies -713.193706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0052 -0.2454 0.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5704 -83.4231 -91.0835 10.9562 0.0313 -0.0032

Report data Creative Commons License
This HTML file Creative Commons License