GENERAL INFO

Title: 000282463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191228
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: -899.960230804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2380 -3.3907 -0.9368 3.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3317 -119.4147 -134.5203 17.3728 6.8492 -1.5294

JOB |

Energies

Energy Value Units
SCF Done: -899.960247457 Eh
Zero-point correction 0.290728 Eh
Thermal correction to Energy 0.307127 Eh
Thermal correction to Enthalpy 0.308071 Eh
Thermal correction to Gibbs Free Energy 0.246490 Eh
Sum of electronic and zero-point Energies -899.669519 Eh
Sum of electronic and thermal Energies -899.653120 Eh
Sum of electronic and thermal Enthalpies -899.652176 Eh
Sum of electronic and thermal Free Energies -899.713757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1716 3.4187 0.9200 3.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3533 -118.5547 -134.4924 -17.3812 -6.6671 -1.4233

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