GENERAL INFO

Title: 000296095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O2
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: -1030.41949690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7594 0.0000 0.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9906 -111.9989 -141.7396 -0.0005 -4.3052 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1030.41949344 Eh
Zero-point correction 0.310968 Eh
Thermal correction to Energy 0.330575 Eh
Thermal correction to Enthalpy 0.331519 Eh
Thermal correction to Gibbs Free Energy 0.262854 Eh
Sum of electronic and zero-point Energies -1030.108526 Eh
Sum of electronic and thermal Energies -1030.088918 Eh
Sum of electronic and thermal Enthalpies -1030.087974 Eh
Sum of electronic and thermal Free Energies -1030.156639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7594 0.0000 0.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1626 -111.9133 -141.5677 0.0000 -1.8755 0.0000

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