GENERAL INFO

Title: 000060025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 N 1 O 2
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: -935.745039097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5091 -3.8531 0.2942 5.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6409 -121.3127 -133.8666 -14.0217 3.2830 1.3605

JOB |

Energies

Energy Value Units
SCF Done: -935.745056081 Eh
Zero-point correction 0.266289 Eh
Thermal correction to Energy 0.282796 Eh
Thermal correction to Enthalpy 0.283740 Eh
Thermal correction to Gibbs Free Energy 0.222534 Eh
Sum of electronic and zero-point Energies -935.478767 Eh
Sum of electronic and thermal Energies -935.462260 Eh
Sum of electronic and thermal Enthalpies -935.461316 Eh
Sum of electronic and thermal Free Energies -935.522522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6296 -3.7435 -0.2439 5.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3147 -119.8184 -133.7797 13.8065 3.4845 -1.0819

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