GENERAL INFO

Title: 000087088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57204
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: -914.456160474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4823 0.3453 -0.1433 8.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8719 -124.9537 -120.4613 5.3360 5.3167 12.7478

JOB |

Energies

Energy Value Units
SCF Done: -914.456142416 Eh
Zero-point correction 0.319411 Eh
Thermal correction to Energy 0.339452 Eh
Thermal correction to Enthalpy 0.340396 Eh
Thermal correction to Gibbs Free Energy 0.268464 Eh
Sum of electronic and zero-point Energies -914.136731 Eh
Sum of electronic and thermal Energies -914.116691 Eh
Sum of electronic and thermal Enthalpies -914.115746 Eh
Sum of electronic and thermal Free Energies -914.187678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4842 -0.3219 0.0078 8.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4774 -109.4068 -135.6386 7.4639 0.0832 -0.0296

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