GENERAL INFO

Title: 000228054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO2
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: -935.848592706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2731 -0.3204 1.6171 2.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6544 -125.9405 -124.9154 -3.2701 2.7340 -2.0762

JOB |

Energies

Energy Value Units
SCF Done: -935.848562562 Eh
Zero-point correction 0.267458 Eh
Thermal correction to Energy 0.283959 Eh
Thermal correction to Enthalpy 0.284903 Eh
Thermal correction to Gibbs Free Energy 0.222306 Eh
Sum of electronic and zero-point Energies -935.581105 Eh
Sum of electronic and thermal Energies -935.564604 Eh
Sum of electronic and thermal Enthalpies -935.563660 Eh
Sum of electronic and thermal Free Energies -935.626257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2715 -0.4899 -1.5766 2.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8307 -125.4604 -125.2292 3.9406 2.3327 2.1811

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