GENERAL INFO

Title: 000189450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113889
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: -1052.37827120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0258 2.8277 1.1535 4.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5868 -134.1178 -150.8225 -4.2113 -1.2202 -4.5766

JOB |

Energies

Energy Value Units
SCF Done: -1052.37832128 Eh
Zero-point correction 0.328848 Eh
Thermal correction to Energy 0.348146 Eh
Thermal correction to Enthalpy 0.349090 Eh
Thermal correction to Gibbs Free Energy 0.281476 Eh
Sum of electronic and zero-point Energies -1052.049473 Eh
Sum of electronic and thermal Energies -1052.030176 Eh
Sum of electronic and thermal Enthalpies -1052.029232 Eh
Sum of electronic and thermal Free Energies -1052.096845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3856 2.4563 0.9962 4.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4315 -132.3787 -150.5020 -4.5153 -3.7674 -2.3836

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