GENERAL INFO

Title: 000240934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148275
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: -990.043982597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0832 2.2436 -4.6176 6.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0298 -123.9967 -129.6454 -9.7351 26.7254 1.2461

JOB |

Energies

Energy Value Units
SCF Done: -990.043905418 Eh
Zero-point correction 0.274513 Eh
Thermal correction to Energy 0.292490 Eh
Thermal correction to Enthalpy 0.293434 Eh
Thermal correction to Gibbs Free Energy 0.225716 Eh
Sum of electronic and zero-point Energies -989.769393 Eh
Sum of electronic and thermal Energies -989.751416 Eh
Sum of electronic and thermal Enthalpies -989.750471 Eh
Sum of electronic and thermal Free Energies -989.818190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6618 4.6056 0.3015 6.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3804 -122.3939 -123.9178 -24.4205 2.2244 2.8516

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