GENERAL INFO

Title: 000274888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169516
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: -821.619779695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9090 1.5368 1.4637 2.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8105 -113.9589 -114.4695 -1.5627 -1.7661 -0.1880

JOB |

Energies

Energy Value Units
SCF Done: -821.619780327 Eh
Zero-point correction 0.245605 Eh
Thermal correction to Energy 0.262493 Eh
Thermal correction to Enthalpy 0.263437 Eh
Thermal correction to Gibbs Free Energy 0.199286 Eh
Sum of electronic and zero-point Energies -821.374175 Eh
Sum of electronic and thermal Energies -821.357287 Eh
Sum of electronic and thermal Enthalpies -821.356343 Eh
Sum of electronic and thermal Free Energies -821.420495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9860 -2.0224 0.3383 2.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8645 -113.9401 -114.1081 -1.6316 0.0938 0.1795

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