GENERAL INFO

Title: 000066479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 N 2 O 3
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: -1142.42564974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2545 0.6593 -0.0236 1.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5472 -120.6874 -156.1668 8.0992 -0.2432 -1.6533

JOB |

Energies

Energy Value Units
SCF Done: -1142.42561243 Eh
Zero-point correction 0.299592 Eh
Thermal correction to Energy 0.319490 Eh
Thermal correction to Enthalpy 0.320434 Eh
Thermal correction to Gibbs Free Energy 0.250122 Eh
Sum of electronic and zero-point Energies -1142.126020 Eh
Sum of electronic and thermal Energies -1142.106122 Eh
Sum of electronic and thermal Enthalpies -1142.105178 Eh
Sum of electronic and thermal Free Energies -1142.175491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2387 -0.6886 0.0209 1.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1315 -120.9491 -156.2424 8.4120 0.0384 -0.0909

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