GENERAL INFO

Title: 000250636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13NO2
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: -973.782713565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2510 -2.2253 2.6800 5.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5288 -123.1679 -137.0496 -14.1398 15.1322 -1.4234

JOB |

Energies

Energy Value Units
SCF Done: -973.782779009 Eh
Zero-point correction 0.270948 Eh
Thermal correction to Energy 0.288356 Eh
Thermal correction to Enthalpy 0.289300 Eh
Thermal correction to Gibbs Free Energy 0.224265 Eh
Sum of electronic and zero-point Energies -973.511831 Eh
Sum of electronic and thermal Energies -973.494423 Eh
Sum of electronic and thermal Enthalpies -973.493479 Eh
Sum of electronic and thermal Free Energies -973.558514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6733 2.0532 2.0383 5.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3224 -117.1580 -137.6466 -11.5194 -10.8919 -1.4351

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