GENERAL INFO

Title: 000044263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -1143.60441524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2795 1.7782 4.3173 4.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3058 -134.5227 -154.9507 -7.9746 -21.0212 -6.6869

JOB |

Energies

Energy Value Units
SCF Done: -1143.60448061 Eh
Zero-point correction 0.321125 Eh
Thermal correction to Energy 0.342525 Eh
Thermal correction to Enthalpy 0.343469 Eh
Thermal correction to Gibbs Free Energy 0.267404 Eh
Sum of electronic and zero-point Energies -1143.283355 Eh
Sum of electronic and thermal Energies -1143.261955 Eh
Sum of electronic and thermal Enthalpies -1143.261011 Eh
Sum of electronic and thermal Free Energies -1143.337076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3023 1.9986 -4.2180 4.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0300 -132.7173 -157.2699 8.4573 -19.1095 5.4248

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