GENERAL INFO

Title: 000112895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87845
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: -952.996950773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2063 1.1130 -1.2749 1.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6842 -107.1021 -137.4203 2.9985 0.4030 8.7945

JOB |

Energies

Energy Value Units
SCF Done: -952.996966451 Eh
Zero-point correction 0.272720 Eh
Thermal correction to Energy 0.291345 Eh
Thermal correction to Enthalpy 0.292289 Eh
Thermal correction to Gibbs Free Energy 0.223427 Eh
Sum of electronic and zero-point Energies -952.724246 Eh
Sum of electronic and thermal Energies -952.705622 Eh
Sum of electronic and thermal Enthalpies -952.704678 Eh
Sum of electronic and thermal Free Energies -952.773540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1938 0.4655 -1.6284 1.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5493 -106.0172 -138.8177 2.6440 -0.9639 -5.9951

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