GENERAL INFO

Title: 000262000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H17NO
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: -1091.44300459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6722 0.6393 3.6250 4.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0479 -140.7938 -156.9137 -2.2644 -23.5218 -9.9267

JOB |

Energies

Energy Value Units
SCF Done: -1091.44301347 Eh
Zero-point correction 0.343098 Eh
Thermal correction to Energy 0.363700 Eh
Thermal correction to Enthalpy 0.364644 Eh
Thermal correction to Gibbs Free Energy 0.292305 Eh
Sum of electronic and zero-point Energies -1091.099916 Eh
Sum of electronic and thermal Energies -1091.079313 Eh
Sum of electronic and thermal Enthalpies -1091.078369 Eh
Sum of electronic and thermal Free Energies -1091.150708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6854 0.3795 3.6550 4.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7569 -139.6685 -158.0698 -0.6238 -23.5637 -8.0679

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