GENERAL INFO

Title: 000269144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O
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: -839.859823031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2670 1.3566 -1.8034 3.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3073 -113.8041 -121.8079 28.6487 -5.4703 -0.3695

JOB |

Energies

Energy Value Units
SCF Done: -839.859823750 Eh
Zero-point correction 0.265733 Eh
Thermal correction to Energy 0.281439 Eh
Thermal correction to Enthalpy 0.282384 Eh
Thermal correction to Gibbs Free Energy 0.221385 Eh
Sum of electronic and zero-point Energies -839.594091 Eh
Sum of electronic and thermal Energies -839.578384 Eh
Sum of electronic and thermal Enthalpies -839.577440 Eh
Sum of electronic and thermal Free Energies -839.638439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2688 1.3571 1.8008 3.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9491 -113.8376 -121.8030 -28.4532 -5.1183 0.3963

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