GENERAL INFO

Title: 000248940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150178
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: -990.145390426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4477 7.0702 0.0002 7.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3451 -130.2941 -124.2441 -33.3454 -0.0030 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -990.145388781 Eh
Zero-point correction 0.274561 Eh
Thermal correction to Energy 0.292433 Eh
Thermal correction to Enthalpy 0.293377 Eh
Thermal correction to Gibbs Free Energy 0.226326 Eh
Sum of electronic and zero-point Energies -989.870827 Eh
Sum of electronic and thermal Energies -989.852956 Eh
Sum of electronic and thermal Enthalpies -989.852012 Eh
Sum of electronic and thermal Free Energies -989.919063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5036 -7.0507 -0.0002 7.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9424 -129.3864 -124.2441 33.5439 0.0032 -0.0026

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