GENERAL INFO

Title: 000186588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 N 1 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: -1127.55200055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3878 0.7867 -0.8945 1.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0742 -149.7376 -156.5239 -17.2993 -5.0350 1.0985

JOB |

Energies

Energy Value Units
SCF Done: -1127.55211859 Eh
Zero-point correction 0.332539 Eh
Thermal correction to Energy 0.352853 Eh
Thermal correction to Enthalpy 0.353797 Eh
Thermal correction to Gibbs Free Energy 0.283710 Eh
Sum of electronic and zero-point Energies -1127.219579 Eh
Sum of electronic and thermal Energies -1127.199266 Eh
Sum of electronic and thermal Enthalpies -1127.198322 Eh
Sum of electronic and thermal Free Energies -1127.268408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3432 0.8327 0.8703 1.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0081 -147.0116 -156.2260 20.7621 -6.2417 -1.9828

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