GENERAL INFO

Title: 000248996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20N8
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: -791.858961278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8570 0.5852 0.4894 1.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0562 -106.9284 -90.8177 -0.7360 11.9331 -0.6709

JOB |

Energies

Energy Value Units
SCF Done: -791.858987032 Eh
Zero-point correction 0.307176 Eh
Thermal correction to Energy 0.328466 Eh
Thermal correction to Enthalpy 0.329410 Eh
Thermal correction to Gibbs Free Energy 0.254944 Eh
Sum of electronic and zero-point Energies -791.551811 Eh
Sum of electronic and thermal Energies -791.530521 Eh
Sum of electronic and thermal Enthalpies -791.529577 Eh
Sum of electronic and thermal Free Energies -791.604043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9094 -0.3559 0.6022 1.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4787 -92.7418 -106.6230 -5.9743 -1.0089 -0.3950

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