GENERAL INFO

Title: 000252265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154408
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: -801.570095835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8437 3.6614 -0.0001 4.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3628 -102.5986 -122.3224 5.2363 -0.0009 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -801.570096503 Eh
Zero-point correction 0.248132 Eh
Thermal correction to Energy 0.261698 Eh
Thermal correction to Enthalpy 0.262642 Eh
Thermal correction to Gibbs Free Energy 0.207890 Eh
Sum of electronic and zero-point Energies -801.321965 Eh
Sum of electronic and thermal Energies -801.308398 Eh
Sum of electronic and thermal Enthalpies -801.307454 Eh
Sum of electronic and thermal Free Energies -801.362207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8361 3.6653 0.0001 4.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2916 -102.7751 -122.3224 -5.2169 -0.0009 0.0003

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