GENERAL INFO

Title: 000271952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171640
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: -1066.18768255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8327 2.6343 4.1696 5.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2534 -132.4942 -142.8847 0.0222 -10.0541 -1.3900

JOB |

Energies

Energy Value Units
SCF Done: -1066.18770994 Eh
Zero-point correction 0.284975 Eh
Thermal correction to Energy 0.304440 Eh
Thermal correction to Enthalpy 0.305384 Eh
Thermal correction to Gibbs Free Energy 0.233334 Eh
Sum of electronic and zero-point Energies -1065.902735 Eh
Sum of electronic and thermal Energies -1065.883270 Eh
Sum of electronic and thermal Enthalpies -1065.882326 Eh
Sum of electronic and thermal Free Energies -1065.954376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8368 4.2783 2.4527 5.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7463 -135.2972 -140.1162 -5.5461 -8.1247 -5.0530

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