GENERAL INFO

Title: 000211768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125712
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: -839.832118643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6454 -0.2806 3.9395 4.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9454 -109.2143 -113.0546 -5.4599 11.8627 1.2570

JOB |

Energies

Energy Value Units
SCF Done: -839.832131356 Eh
Zero-point correction 0.265625 Eh
Thermal correction to Energy 0.282075 Eh
Thermal correction to Enthalpy 0.283019 Eh
Thermal correction to Gibbs Free Energy 0.220593 Eh
Sum of electronic and zero-point Energies -839.566507 Eh
Sum of electronic and thermal Energies -839.550057 Eh
Sum of electronic and thermal Enthalpies -839.549113 Eh
Sum of electronic and thermal Free Energies -839.611538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7859 -1.2231 -3.6904 4.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9806 -108.9059 -113.0703 0.1036 -12.8366 0.2088

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