GENERAL INFO

Title: 000089063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 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: -1067.22690880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0636 -2.8988 -2.5927 4.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9649 -149.5702 -145.1291 -0.2482 0.7917 -2.3712

JOB |

Energies

Energy Value Units
SCF Done: -1067.22699771 Eh
Zero-point correction 0.294455 Eh
Thermal correction to Energy 0.313619 Eh
Thermal correction to Enthalpy 0.314564 Eh
Thermal correction to Gibbs Free Energy 0.246297 Eh
Sum of electronic and zero-point Energies -1066.932543 Eh
Sum of electronic and thermal Energies -1066.913378 Eh
Sum of electronic and thermal Enthalpies -1066.912434 Eh
Sum of electronic and thermal Free Energies -1066.980700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1788 -3.6906 0.8861 4.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2801 -150.3400 -144.1967 -1.8526 -0.0970 -0.7223

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