GENERAL INFO

Title: 000266630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165757
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: -899.934173168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2019 -0.7695 5.3035 5.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4308 -125.1272 -118.1956 2.0280 -7.3257 7.2422

JOB |

Energies

Energy Value Units
SCF Done: -899.934244306 Eh
Zero-point correction 0.291009 Eh
Thermal correction to Energy 0.307919 Eh
Thermal correction to Enthalpy 0.308863 Eh
Thermal correction to Gibbs Free Energy 0.243880 Eh
Sum of electronic and zero-point Energies -899.643236 Eh
Sum of electronic and thermal Energies -899.626326 Eh
Sum of electronic and thermal Enthalpies -899.625381 Eh
Sum of electronic and thermal Free Energies -899.690364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7287 -5.1375 -1.3554 5.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7415 -122.2526 -118.8716 -7.1044 -0.2370 7.8431

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