GENERAL INFO

Title: 000059869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 3 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: -1123.65043463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8032 5.7205 -2.6154 8.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7095 -157.2427 -145.5338 13.3222 -9.0403 -0.8863

JOB |

Energies

Energy Value Units
SCF Done: -1123.65043385 Eh
Zero-point correction 0.329556 Eh
Thermal correction to Energy 0.351491 Eh
Thermal correction to Enthalpy 0.352435 Eh
Thermal correction to Gibbs Free Energy 0.276735 Eh
Sum of electronic and zero-point Energies -1123.320877 Eh
Sum of electronic and thermal Energies -1123.298943 Eh
Sum of electronic and thermal Enthalpies -1123.297999 Eh
Sum of electronic and thermal Free Energies -1123.373698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7470 6.1775 1.4350 8.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4148 -155.7750 -145.6870 -13.6947 -6.4881 3.3525

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