GENERAL INFO

Title: 000154750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 N 1 O 1
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: -860.571235874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8750 2.6618 -0.5455 5.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7356 -119.4625 -127.1863 17.9329 -3.0865 2.9211

JOB |

Energies

Energy Value Units
SCF Done: -860.571286330 Eh
Zero-point correction 0.256453 Eh
Thermal correction to Energy 0.272818 Eh
Thermal correction to Enthalpy 0.273762 Eh
Thermal correction to Gibbs Free Energy 0.213035 Eh
Sum of electronic and zero-point Energies -860.314834 Eh
Sum of electronic and thermal Energies -860.298468 Eh
Sum of electronic and thermal Enthalpies -860.297524 Eh
Sum of electronic and thermal Free Energies -860.358251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9587 -2.4866 -0.6129 5.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4293 -117.9738 -127.3719 18.3259 4.2183 -2.3718

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