GENERAL INFO

Title: 000185374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111129
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: -1127.51851872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8298 -2.0910 -2.5287 4.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0883 -151.7980 -142.3873 3.3316 12.1933 4.6229

JOB |

Energies

Energy Value Units
SCF Done: -1127.51851085 Eh
Zero-point correction 0.331209 Eh
Thermal correction to Energy 0.352557 Eh
Thermal correction to Enthalpy 0.353501 Eh
Thermal correction to Gibbs Free Energy 0.279912 Eh
Sum of electronic and zero-point Energies -1127.187301 Eh
Sum of electronic and thermal Energies -1127.165954 Eh
Sum of electronic and thermal Enthalpies -1127.165010 Eh
Sum of electronic and thermal Free Energies -1127.238599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9599 2.4686 1.9769 4.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2165 -150.0617 -145.3849 -4.1467 -10.1288 5.4344

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