GENERAL INFO

Title: 000225603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO2
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: -976.223477422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7340 0.5450 3.5428 3.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5146 -124.5476 -134.0335 -1.5751 3.9420 4.0427

JOB |

Energies

Energy Value Units
SCF Done: -976.223478339 Eh
Zero-point correction 0.313738 Eh
Thermal correction to Energy 0.333456 Eh
Thermal correction to Enthalpy 0.334400 Eh
Thermal correction to Gibbs Free Energy 0.262031 Eh
Sum of electronic and zero-point Energies -975.909740 Eh
Sum of electronic and thermal Energies -975.890023 Eh
Sum of electronic and thermal Enthalpies -975.889078 Eh
Sum of electronic and thermal Free Energies -975.961448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6737 0.2621 -3.5865 3.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4625 -126.7040 -132.0055 2.5170 -3.2018 5.4638

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