GENERAL INFO

Title: 000282388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15N3
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: -858.040672284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0001 1.1444 -0.5263 5.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3967 -123.5005 -118.5287 2.1403 7.6882 -4.0162

JOB |

Energies

Energy Value Units
SCF Done: -858.040616045 Eh
Zero-point correction 0.284664 Eh
Thermal correction to Energy 0.300356 Eh
Thermal correction to Enthalpy 0.301301 Eh
Thermal correction to Gibbs Free Energy 0.240620 Eh
Sum of electronic and zero-point Energies -857.755952 Eh
Sum of electronic and thermal Energies -857.740260 Eh
Sum of electronic and thermal Enthalpies -857.739315 Eh
Sum of electronic and thermal Free Energies -857.799996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0261 0.8735 -0.7488 5.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4564 -124.1560 -117.4271 3.8604 7.4531 -2.9088

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