GENERAL INFO

Title: 000296542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO
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: -860.695705005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7988 -3.0207 -0.4892 4.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7840 -122.1081 -127.0173 -9.9924 2.5997 -0.3241

JOB |

Energies

Energy Value Units
SCF Done: -860.695738799 Eh
Zero-point correction 0.263794 Eh
Thermal correction to Energy 0.279184 Eh
Thermal correction to Enthalpy 0.280128 Eh
Thermal correction to Gibbs Free Energy 0.221177 Eh
Sum of electronic and zero-point Energies -860.431945 Eh
Sum of electronic and thermal Energies -860.416555 Eh
Sum of electronic and thermal Enthalpies -860.415611 Eh
Sum of electronic and thermal Free Energies -860.474561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9080 -2.8609 -0.7454 4.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4125 -120.8204 -127.1502 -10.6382 1.2086 0.1105

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