GENERAL INFO

Title: 000238480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO2
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: -1014.29520568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9201 0.7348 -1.8388 2.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0430 -115.7403 -145.4503 -4.3227 -0.0866 1.0837

JOB |

Energies

Energy Value Units
SCF Done: -1014.29515276 Eh
Zero-point correction 0.318774 Eh
Thermal correction to Energy 0.339476 Eh
Thermal correction to Enthalpy 0.340420 Eh
Thermal correction to Gibbs Free Energy 0.266400 Eh
Sum of electronic and zero-point Energies -1013.976379 Eh
Sum of electronic and thermal Energies -1013.955677 Eh
Sum of electronic and thermal Enthalpies -1013.954733 Eh
Sum of electronic and thermal Free Energies -1014.028753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8814 0.7762 -1.8418 2.1844

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3917 -116.4610 -145.3721 -4.0663 0.5025 0.4028

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