GENERAL INFO

Title: 000069932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 N 2 O 1
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: -1030.10284960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 3.4590 0.0014 3.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2247 -134.4999 -152.5390 -0.0069 0.0014 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1030.10284960 Eh
Zero-point correction 0.295457 Eh
Thermal correction to Energy 0.313688 Eh
Thermal correction to Enthalpy 0.314632 Eh
Thermal correction to Gibbs Free Energy 0.247330 Eh
Sum of electronic and zero-point Energies -1029.807393 Eh
Sum of electronic and thermal Energies -1029.789162 Eh
Sum of electronic and thermal Enthalpies -1029.788218 Eh
Sum of electronic and thermal Free Energies -1029.855520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 3.4590 0.0007 3.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2246 -134.7303 -152.5390 -0.0034 0.0015 -0.0038

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