GENERAL INFO

Title: 000274870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169530
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: -821.672849951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0831 1.2168 0.2046 6.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0846 -105.4479 -113.5178 7.5018 1.5906 1.3323

JOB |

Energies

Energy Value Units
SCF Done: -821.672851056 Eh
Zero-point correction 0.247350 Eh
Thermal correction to Energy 0.263205 Eh
Thermal correction to Enthalpy 0.264149 Eh
Thermal correction to Gibbs Free Energy 0.203913 Eh
Sum of electronic and zero-point Energies -821.425501 Eh
Sum of electronic and thermal Energies -821.409647 Eh
Sum of electronic and thermal Enthalpies -821.408702 Eh
Sum of electronic and thermal Free Energies -821.468938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1676 0.6973 0.0034 6.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6276 -103.6503 -113.7326 5.4014 -0.0207 0.0182

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