GENERAL INFO

Title: 000200005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -914.532118259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7708 -119.2885 -134.8849 24.2105 -6.0550 4.0406

JOB |

Energies

Energy Value Units
SCF Done: -914.532142945 Eh
Zero-point correction 0.324749 Eh
Thermal correction to Energy 0.343068 Eh
Thermal correction to Enthalpy 0.344012 Eh
Thermal correction to Gibbs Free Energy 0.273625 Eh
Sum of electronic and zero-point Energies -914.207394 Eh
Sum of electronic and thermal Energies -914.189075 Eh
Sum of electronic and thermal Enthalpies -914.188131 Eh
Sum of electronic and thermal Free Energies -914.258518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7326 -120.0728 -134.1367 -24.6194 -4.0506 -5.3035

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