GENERAL INFO

Title: 000263330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167730
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: -899.960287979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2883 2.6242 0.8320 3.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1307 -103.1888 -133.3452 -11.1629 -0.1034 1.1313

JOB |

Energies

Energy Value Units
SCF Done: -899.960295483 Eh
Zero-point correction 0.290806 Eh
Thermal correction to Energy 0.307177 Eh
Thermal correction to Enthalpy 0.308121 Eh
Thermal correction to Gibbs Free Energy 0.246693 Eh
Sum of electronic and zero-point Energies -899.669489 Eh
Sum of electronic and thermal Energies -899.653119 Eh
Sum of electronic and thermal Enthalpies -899.652174 Eh
Sum of electronic and thermal Free Energies -899.713602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1262 -2.7705 0.7872 3.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0802 -104.9333 -133.3639 -12.6575 -0.0910 -0.7935

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