GENERAL INFO

Title: 000270284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O
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: -877.886073340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3278 3.6890 -0.1084 3.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2260 -115.1362 -121.2665 -1.8794 1.8760 -4.3528

JOB |

Energies

Energy Value Units
SCF Done: -877.886055063 Eh
Zero-point correction 0.271235 Eh
Thermal correction to Energy 0.287807 Eh
Thermal correction to Enthalpy 0.288751 Eh
Thermal correction to Gibbs Free Energy 0.225843 Eh
Sum of electronic and zero-point Energies -877.614820 Eh
Sum of electronic and thermal Energies -877.598249 Eh
Sum of electronic and thermal Enthalpies -877.597304 Eh
Sum of electronic and thermal Free Energies -877.660213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3411 -3.6850 0.1764 3.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0720 -114.3676 -122.0929 -2.2725 -1.0202 3.5686

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