GENERAL INFO

Title: 000231861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139721
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: -1030.38061497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0006 0.2829 0.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5708 -134.9489 -145.4248 27.3056 -0.0451 -0.0157

JOB |

Energies

Energy Value Units
SCF Done: -1030.38061489 Eh
Zero-point correction 0.310707 Eh
Thermal correction to Energy 0.330628 Eh
Thermal correction to Enthalpy 0.331572 Eh
Thermal correction to Gibbs Free Energy 0.258959 Eh
Sum of electronic and zero-point Energies -1030.069908 Eh
Sum of electronic and thermal Energies -1030.049987 Eh
Sum of electronic and thermal Enthalpies -1030.049043 Eh
Sum of electronic and thermal Free Energies -1030.121656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0002 0.2829 0.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2127 -135.3071 -145.4176 27.0305 0.0025 -0.0016

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