GENERAL INFO

Title: 000020419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 2 O 2
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: -1029.20411195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2465 -2.3122 -0.0516 3.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1500 -117.7240 -142.2588 -9.7960 -0.3720 3.5298

JOB |

Energies

Energy Value Units
SCF Done: -1029.20409593 Eh
Zero-point correction 0.289195 Eh
Thermal correction to Energy 0.307269 Eh
Thermal correction to Enthalpy 0.308214 Eh
Thermal correction to Gibbs Free Energy 0.242896 Eh
Sum of electronic and zero-point Energies -1028.914901 Eh
Sum of electronic and thermal Energies -1028.896826 Eh
Sum of electronic and thermal Enthalpies -1028.895882 Eh
Sum of electronic and thermal Free Energies -1028.961200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2302 2.3275 -0.0701 3.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3425 -117.4630 -142.5202 9.6951 -0.2647 2.3276

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