GENERAL INFO

Title: 000287131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17NO2
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: -1052.29784384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4756 3.1716 1.4911 3.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5002 -133.7597 -142.8334 4.7499 0.1392 1.0852

JOB |

Energies

Energy Value Units
SCF Done: -1052.29778204 Eh
Zero-point correction 0.325672 Eh
Thermal correction to Energy 0.346145 Eh
Thermal correction to Enthalpy 0.347089 Eh
Thermal correction to Gibbs Free Energy 0.274730 Eh
Sum of electronic and zero-point Energies -1051.972110 Eh
Sum of electronic and thermal Energies -1051.951637 Eh
Sum of electronic and thermal Enthalpies -1051.950693 Eh
Sum of electronic and thermal Free Energies -1052.023052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7165 -3.1953 1.3359 3.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9961 -133.0940 -142.7793 4.8535 -1.0218 -1.2769

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