GENERAL INFO

Title: 000039930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -1068.41336293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0037 0.0123 -3.7494 3.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8120 -126.4345 -143.8122 0.0179 11.9465 -0.0356

JOB |

Energies

Energy Value Units
SCF Done: -1068.41337053 Eh
Zero-point correction 0.314986 Eh
Thermal correction to Energy 0.334755 Eh
Thermal correction to Enthalpy 0.335699 Eh
Thermal correction to Gibbs Free Energy 0.266052 Eh
Sum of electronic and zero-point Energies -1068.098385 Eh
Sum of electronic and thermal Energies -1068.078616 Eh
Sum of electronic and thermal Enthalpies -1068.077671 Eh
Sum of electronic and thermal Free Energies -1068.147318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9773 -0.0179 3.7564 3.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3119 -126.4343 -144.0490 -0.0212 -11.3103 -0.0190

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