GENERAL INFO

Title: 000259328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO3
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: -1010.91208585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5847 -2.2842 1.3626 7.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7462 -131.9146 -132.6933 13.8330 2.7556 -4.1306

JOB |

Energies

Energy Value Units
SCF Done: -1010.91210143 Eh
Zero-point correction 0.266811 Eh
Thermal correction to Energy 0.285592 Eh
Thermal correction to Enthalpy 0.286537 Eh
Thermal correction to Gibbs Free Energy 0.216789 Eh
Sum of electronic and zero-point Energies -1010.645290 Eh
Sum of electronic and thermal Energies -1010.626509 Eh
Sum of electronic and thermal Enthalpies -1010.625565 Eh
Sum of electronic and thermal Free Energies -1010.695312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6088 2.5575 0.4702 7.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0577 -128.6603 -135.2950 11.3635 -7.7433 2.7559

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