GENERAL INFO

Title: 000189463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 N 1 O 2
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: -1052.37129385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5972 -2.6127 -0.5586 2.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6180 -132.3241 -150.3041 4.1916 5.9979 1.8419

JOB |

Energies

Energy Value Units
SCF Done: -1052.37129740 Eh
Zero-point correction 0.328834 Eh
Thermal correction to Energy 0.348421 Eh
Thermal correction to Enthalpy 0.349365 Eh
Thermal correction to Gibbs Free Energy 0.280966 Eh
Sum of electronic and zero-point Energies -1052.042463 Eh
Sum of electronic and thermal Energies -1052.022876 Eh
Sum of electronic and thermal Enthalpies -1052.021932 Eh
Sum of electronic and thermal Free Energies -1052.090331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6186 2.6018 0.5857 2.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4125 -132.1355 -150.3897 -3.8824 -5.6677 1.9791

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