GENERAL INFO

Title: 000253020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158632
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: -1052.36098235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5984 0.1470 7.9266 8.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9299 -134.8106 -162.4710 5.4428 13.0600 3.9578

JOB |

Energies

Energy Value Units
SCF Done: -1052.36102814 Eh
Zero-point correction 0.326215 Eh
Thermal correction to Energy 0.347245 Eh
Thermal correction to Enthalpy 0.348189 Eh
Thermal correction to Gibbs Free Energy 0.273197 Eh
Sum of electronic and zero-point Energies -1052.034814 Eh
Sum of electronic and thermal Energies -1052.013783 Eh
Sum of electronic and thermal Enthalpies -1052.012839 Eh
Sum of electronic and thermal Free Energies -1052.087831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4771 7.2591 -3.2809 8.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3506 -152.9891 -144.2059 -13.0282 2.5391 12.3887

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