GENERAL INFO

Title: 000117897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90433
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: -953.022257194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4494 -0.5903 4.4927 4.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7694 -128.5058 -125.6505 1.7755 8.7080 -6.1470

JOB |

Energies

Energy Value Units
SCF Done: -953.022228633 Eh
Zero-point correction 0.273241 Eh
Thermal correction to Energy 0.290994 Eh
Thermal correction to Enthalpy 0.291938 Eh
Thermal correction to Gibbs Free Energy 0.225165 Eh
Sum of electronic and zero-point Energies -952.748988 Eh
Sum of electronic and thermal Energies -952.731235 Eh
Sum of electronic and thermal Enthalpies -952.730291 Eh
Sum of electronic and thermal Free Energies -952.797063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4456 4.5129 0.4092 4.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2883 -120.5863 -130.5113 -8.1814 -3.9940 -4.8784

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