GENERAL INFO

Title: 000186589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15NO3
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: -1126.40146231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6684 -0.9750 1.2441 2.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7929 -145.4337 -157.3965 -14.6676 8.4040 2.4044

JOB |

Energies

Energy Value Units
SCF Done: -1126.40165707 Eh
Zero-point correction 0.311055 Eh
Thermal correction to Energy 0.330944 Eh
Thermal correction to Enthalpy 0.331888 Eh
Thermal correction to Gibbs Free Energy 0.263431 Eh
Sum of electronic and zero-point Energies -1126.090603 Eh
Sum of electronic and thermal Energies -1126.070713 Eh
Sum of electronic and thermal Enthalpies -1126.069769 Eh
Sum of electronic and thermal Free Energies -1126.138226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6129 1.1446 -1.1703 2.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2016 -142.7409 -157.6540 18.4693 -6.5988 2.5440

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