GENERAL INFO

Title: 000223512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131748
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: -821.586022868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3443 -4.7867 0.9943 8.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5909 -119.7595 -104.5167 20.6538 -6.7510 1.8294

JOB |

Energies

Energy Value Units
SCF Done: -821.585993680 Eh
Zero-point correction 0.244871 Eh
Thermal correction to Energy 0.261839 Eh
Thermal correction to Enthalpy 0.262784 Eh
Thermal correction to Gibbs Free Energy 0.197723 Eh
Sum of electronic and zero-point Energies -821.341123 Eh
Sum of electronic and thermal Energies -821.324154 Eh
Sum of electronic and thermal Enthalpies -821.323210 Eh
Sum of electronic and thermal Free Energies -821.388271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9886 -5.3137 0.2311 8.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6081 -123.4669 -104.0614 -20.7312 -2.9118 2.4172

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