GENERAL INFO

Title: 000230606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13NO2
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: -973.890099836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9067 0.7470 0.2215 1.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6903 -126.1652 -124.3367 -8.2660 -1.0185 8.7511

JOB |

Energies

Energy Value Units
SCF Done: -973.890095721 Eh
Zero-point correction 0.271928 Eh
Thermal correction to Energy 0.289229 Eh
Thermal correction to Enthalpy 0.290173 Eh
Thermal correction to Gibbs Free Energy 0.225731 Eh
Sum of electronic and zero-point Energies -973.618168 Eh
Sum of electronic and thermal Energies -973.600867 Eh
Sum of electronic and thermal Enthalpies -973.599923 Eh
Sum of electronic and thermal Free Energies -973.664364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9678 0.6514 -0.2605 1.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2316 -117.9432 -133.9733 -6.8457 3.5763 3.1826

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