GENERAL INFO

Title: 000054046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35007
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: -1068.44679214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8272 -0.0796 5.8709 6.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1429 -136.5502 -149.4743 -0.2799 -9.4776 3.0407

JOB |

Energies

Energy Value Units
SCF Done: -1068.44674096 Eh
Zero-point correction 0.316561 Eh
Thermal correction to Energy 0.336765 Eh
Thermal correction to Enthalpy 0.337709 Eh
Thermal correction to Gibbs Free Energy 0.266466 Eh
Sum of electronic and zero-point Energies -1068.130180 Eh
Sum of electronic and thermal Energies -1068.109976 Eh
Sum of electronic and thermal Enthalpies -1068.109032 Eh
Sum of electronic and thermal Free Energies -1068.180274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8630 -0.6777 5.8154 6.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3715 -137.1797 -148.9045 1.0295 -8.8951 3.9370

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