GENERAL INFO

Title: 000285053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N4
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: -837.130894872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0568 -0.9224 -0.0044 0.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6118 -124.5727 -113.9221 -10.6465 -0.0070 -0.0077

JOB |

Energies

Energy Value Units
SCF Done: -837.130923935 Eh
Zero-point correction 0.286035 Eh
Thermal correction to Energy 0.302550 Eh
Thermal correction to Enthalpy 0.303494 Eh
Thermal correction to Gibbs Free Energy 0.241026 Eh
Sum of electronic and zero-point Energies -836.844889 Eh
Sum of electronic and thermal Energies -836.828374 Eh
Sum of electronic and thermal Enthalpies -836.827430 Eh
Sum of electronic and thermal Free Energies -836.889898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1259 -0.9157 -0.0037 0.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3643 -122.6534 -113.9225 -12.4547 -0.0098 0.0083

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