GENERAL INFO

Title: 000279953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO2
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: -821.642201698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0981 3.9737 -0.6555 4.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0504 -102.4459 -110.0466 13.0879 -10.3893 -7.7454

JOB |

Energies

Energy Value Units
SCF Done: -821.642183260 Eh
Zero-point correction 0.248760 Eh
Thermal correction to Energy 0.264196 Eh
Thermal correction to Enthalpy 0.265140 Eh
Thermal correction to Gibbs Free Energy 0.205533 Eh
Sum of electronic and zero-point Energies -821.393423 Eh
Sum of electronic and thermal Energies -821.377987 Eh
Sum of electronic and thermal Enthalpies -821.377043 Eh
Sum of electronic and thermal Free Energies -821.436650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0940 3.7564 1.4565 4.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4438 -97.6922 -115.2111 16.9296 -2.1195 -0.7285

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