GENERAL INFO

Title: 000286378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O3
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: -1066.19065087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9869 0.1074 -1.6331 3.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1296 -143.9428 -145.1761 4.8581 -20.2807 5.1418

JOB |

Energies

Energy Value Units
SCF Done: -1066.19065729 Eh
Zero-point correction 0.286573 Eh
Thermal correction to Energy 0.305633 Eh
Thermal correction to Enthalpy 0.306577 Eh
Thermal correction to Gibbs Free Energy 0.236697 Eh
Sum of electronic and zero-point Energies -1065.904084 Eh
Sum of electronic and thermal Energies -1065.885024 Eh
Sum of electronic and thermal Enthalpies -1065.884080 Eh
Sum of electronic and thermal Free Energies -1065.953960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9454 -1.0781 -1.3276 3.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1327 -145.8316 -141.7536 21.0192 6.5674 -1.4273

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