GENERAL INFO

Title: 000271414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172071
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: -839.810706546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5007 -2.2691 -2.5123 3.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9750 -114.1945 -127.9407 12.3363 -3.5587 5.1719

JOB |

Energies

Energy Value Units
SCF Done: -839.810744254 Eh
Zero-point correction 0.266072 Eh
Thermal correction to Energy 0.282380 Eh
Thermal correction to Enthalpy 0.283325 Eh
Thermal correction to Gibbs Free Energy 0.221072 Eh
Sum of electronic and zero-point Energies -839.544673 Eh
Sum of electronic and thermal Energies -839.528364 Eh
Sum of electronic and thermal Enthalpies -839.527420 Eh
Sum of electronic and thermal Free Energies -839.589673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2273 -1.2635 -3.2566 3.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8890 -119.2815 -123.1198 13.3209 -0.7646 7.4177

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