GENERAL INFO

Title: 000246738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151493
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: -990.088229901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4962 0.0192 1.4839 4.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4646 -125.8081 -126.4691 16.9900 8.6318 -5.2772

JOB |

Energies

Energy Value Units
SCF Done: -990.088236198 Eh
Zero-point correction 0.272803 Eh
Thermal correction to Energy 0.291793 Eh
Thermal correction to Enthalpy 0.292737 Eh
Thermal correction to Gibbs Free Energy 0.222661 Eh
Sum of electronic and zero-point Energies -989.815433 Eh
Sum of electronic and thermal Energies -989.796444 Eh
Sum of electronic and thermal Enthalpies -989.795499 Eh
Sum of electronic and thermal Free Energies -989.865575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6228 0.1529 -1.0127 4.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5097 -128.9328 -125.1174 -16.9478 2.8768 6.8062

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