GENERAL INFO

Title: 000273984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O2
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: -992.189074457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3005 -1.2559 0.1175 1.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3829 -114.5179 -140.6524 9.1048 4.0262 3.1049

JOB |

Energies

Energy Value Units
SCF Done: -992.189069191 Eh
Zero-point correction 0.300473 Eh
Thermal correction to Energy 0.320352 Eh
Thermal correction to Enthalpy 0.321296 Eh
Thermal correction to Gibbs Free Energy 0.247395 Eh
Sum of electronic and zero-point Energies -991.888596 Eh
Sum of electronic and thermal Energies -991.868717 Eh
Sum of electronic and thermal Enthalpies -991.867773 Eh
Sum of electronic and thermal Free Energies -991.941674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3057 1.2436 0.2036 1.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0702 -114.3860 -141.0909 9.1480 -1.9686 -1.1819

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