GENERAL INFO

Title: 000280674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176447
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: -839.846680420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2695 -1.9437 -3.4505 5.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3363 -116.3366 -114.4801 -12.9802 -22.3506 9.7167

JOB |

Energies

Energy Value Units
SCF Done: -839.846641146 Eh
Zero-point correction 0.266249 Eh
Thermal correction to Energy 0.282966 Eh
Thermal correction to Enthalpy 0.283910 Eh
Thermal correction to Gibbs Free Energy 0.220100 Eh
Sum of electronic and zero-point Energies -839.580392 Eh
Sum of electronic and thermal Energies -839.563675 Eh
Sum of electronic and thermal Enthalpies -839.562731 Eh
Sum of electronic and thermal Free Energies -839.626541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1499 3.9790 0.9254 5.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4158 -103.8609 -125.3919 25.2754 5.1091 0.1960

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