GENERAL INFO

Title: 000200786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 O 2
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: -952.985127088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5206 1.5844 -0.3564 2.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1442 -113.1847 -135.5002 6.2708 9.9307 -0.7192

JOB |

Energies

Energy Value Units
SCF Done: -952.985108581 Eh
Zero-point correction 0.273068 Eh
Thermal correction to Energy 0.292085 Eh
Thermal correction to Enthalpy 0.293029 Eh
Thermal correction to Gibbs Free Energy 0.223441 Eh
Sum of electronic and zero-point Energies -952.712041 Eh
Sum of electronic and thermal Energies -952.693024 Eh
Sum of electronic and thermal Enthalpies -952.692080 Eh
Sum of electronic and thermal Free Energies -952.761668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5262 1.5788 0.3406 2.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6441 -113.2269 -135.8945 -6.4716 9.2986 1.4821

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