GENERAL INFO

Title: 000271372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO
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: -784.562224797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0287 0.4974 0.0126 3.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7353 -98.4823 -115.3655 11.9875 -0.0044 -0.0238

JOB |

Energies

Energy Value Units
SCF Done: -784.562232138 Eh
Zero-point correction 0.249927 Eh
Thermal correction to Energy 0.264002 Eh
Thermal correction to Enthalpy 0.264946 Eh
Thermal correction to Gibbs Free Energy 0.209743 Eh
Sum of electronic and zero-point Energies -784.312305 Eh
Sum of electronic and thermal Energies -784.298230 Eh
Sum of electronic and thermal Enthalpies -784.297286 Eh
Sum of electronic and thermal Free Energies -784.352489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0235 0.5288 0.0005 3.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4541 -98.7375 -115.3657 -12.1268 -0.0030 0.0007

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