GENERAL INFO

Title: 000270431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172991
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: -821.611574995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3074 -2.4059 2.2821 4.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2247 -110.0077 -116.4281 -9.8012 -0.4648 4.2928

JOB |

Energies

Energy Value Units
SCF Done: -821.611585299 Eh
Zero-point correction 0.247947 Eh
Thermal correction to Energy 0.263290 Eh
Thermal correction to Enthalpy 0.264234 Eh
Thermal correction to Gibbs Free Energy 0.204064 Eh
Sum of electronic and zero-point Energies -821.363639 Eh
Sum of electronic and thermal Energies -821.348295 Eh
Sum of electronic and thermal Enthalpies -821.347351 Eh
Sum of electronic and thermal Free Energies -821.407521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2351 -3.2264 -1.0294 4.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2929 -113.8775 -112.8298 8.0617 -3.3967 -4.2783

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