GENERAL INFO

Title: 000289178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N2
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: -801.506871005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3124 -3.0701 -3.6994 5.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6982 -114.4433 -120.6202 1.3202 -0.6887 1.0062

JOB |

Energies

Energy Value Units
SCF Done: -801.506853297 Eh
Zero-point correction 0.243741 Eh
Thermal correction to Energy 0.259401 Eh
Thermal correction to Enthalpy 0.260346 Eh
Thermal correction to Gibbs Free Energy 0.198868 Eh
Sum of electronic and zero-point Energies -801.263112 Eh
Sum of electronic and thermal Energies -801.247452 Eh
Sum of electronic and thermal Enthalpies -801.246508 Eh
Sum of electronic and thermal Free Energies -801.307986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0033 -4.8731 0.8333 5.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0059 -115.8197 -118.8373 0.0222 -1.9583 2.8070

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