GENERAL INFO

Title: 000008811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -837.181145804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -0.0046 -2.5850 2.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4622 -103.9768 -127.8588 -43.2880 0.1378 -0.1236

JOB |

Energies

Energy Value Units
SCF Done: -837.181153400 Eh
Zero-point correction 0.286999 Eh
Thermal correction to Energy 0.305393 Eh
Thermal correction to Enthalpy 0.306337 Eh
Thermal correction to Gibbs Free Energy 0.238639 Eh
Sum of electronic and zero-point Energies -836.894155 Eh
Sum of electronic and thermal Energies -836.875761 Eh
Sum of electronic and thermal Enthalpies -836.874816 Eh
Sum of electronic and thermal Free Energies -836.942515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0022 2.5850 2.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2557 -105.1825 -127.4607 42.9846 -0.0297 0.0081

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