GENERAL INFO

Title: 000271117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O3
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: -990.100592586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8717 4.4904 -2.1511 5.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5520 -130.9729 -131.8564 0.3598 -11.2526 -12.5165

JOB |

Energies

Energy Value Units
SCF Done: -990.100592291 Eh
Zero-point correction 0.273430 Eh
Thermal correction to Energy 0.291859 Eh
Thermal correction to Enthalpy 0.292803 Eh
Thermal correction to Gibbs Free Energy 0.225875 Eh
Sum of electronic and zero-point Energies -989.827163 Eh
Sum of electronic and thermal Energies -989.808734 Eh
Sum of electronic and thermal Enthalpies -989.807789 Eh
Sum of electronic and thermal Free Energies -989.874718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7460 4.6971 -1.7120 5.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0153 -125.3100 -134.5284 6.2837 -5.9634 -15.2863

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