GENERAL INFO

Title: 000152346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 8
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: -1057.10953311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.7824 -0.0014 5.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1141 -107.9770 -149.9864 -0.0049 9.5937 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1057.10953400 Eh
Zero-point correction 0.328132 Eh
Thermal correction to Energy 0.350316 Eh
Thermal correction to Enthalpy 0.351260 Eh
Thermal correction to Gibbs Free Energy 0.274502 Eh
Sum of electronic and zero-point Energies -1056.781402 Eh
Sum of electronic and thermal Energies -1056.759218 Eh
Sum of electronic and thermal Enthalpies -1056.758274 Eh
Sum of electronic and thermal Free Energies -1056.835032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -5.7824 0.0013 5.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0559 -109.1164 -150.0440 0.0045 9.2144 -0.0002

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