GENERAL INFO

Title: 000087104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57190
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: -914.458782022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7679 1.3095 1.8438 8.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6872 -127.4860 -118.9619 2.0764 0.0144 11.6776

JOB |

Energies

Energy Value Units
SCF Done: -914.458768307 Eh
Zero-point correction 0.319510 Eh
Thermal correction to Energy 0.339428 Eh
Thermal correction to Enthalpy 0.340372 Eh
Thermal correction to Gibbs Free Energy 0.269535 Eh
Sum of electronic and zero-point Energies -914.139259 Eh
Sum of electronic and thermal Energies -914.119341 Eh
Sum of electronic and thermal Enthalpies -914.118397 Eh
Sum of electronic and thermal Free Energies -914.189233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7223 -2.4117 0.0045 8.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9904 -110.5803 -135.6694 -1.5376 0.0141 -0.0137

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