GENERAL INFO

Title: 000063934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 N 2 O 3
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: -1182.82105708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6689 -5.4763 0.6427 6.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7825 -152.5093 -156.6690 23.0361 -6.1881 1.4673

JOB |

Energies

Energy Value Units
SCF Done: -1182.82104456 Eh
Zero-point correction 0.348286 Eh
Thermal correction to Energy 0.370229 Eh
Thermal correction to Enthalpy 0.371173 Eh
Thermal correction to Gibbs Free Energy 0.296049 Eh
Sum of electronic and zero-point Energies -1182.472759 Eh
Sum of electronic and thermal Energies -1182.450816 Eh
Sum of electronic and thermal Enthalpies -1182.449871 Eh
Sum of electronic and thermal Free Energies -1182.524995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6264 4.6389 -0.9622 6.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0195 -143.4863 -157.2299 -20.4251 7.0684 0.6607

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