GENERAL INFO

Title: 000224114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO
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: -899.919823760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2906 3.8438 -0.0956 5.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8535 -129.9406 -126.8656 5.0246 -0.3443 -0.0471

JOB |

Energies

Energy Value Units
SCF Done: -899.919822587 Eh
Zero-point correction 0.289985 Eh
Thermal correction to Energy 0.306574 Eh
Thermal correction to Enthalpy 0.307518 Eh
Thermal correction to Gibbs Free Energy 0.244450 Eh
Sum of electronic and zero-point Energies -899.629837 Eh
Sum of electronic and thermal Energies -899.613248 Eh
Sum of electronic and thermal Enthalpies -899.612304 Eh
Sum of electronic and thermal Free Energies -899.675372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3110 -3.8273 -0.0182 5.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3347 -129.7959 -126.8712 -5.4181 0.1926 -0.1476

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