GENERAL INFO

Title: 000081660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 N 2 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: -1107.61491021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9361 0.0001 0.0001 0.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2827 -120.8721 -145.6504 0.0000 0.0004 -20.8651

JOB |

Energies

Energy Value Units
SCF Done: -1107.61480454 Eh
Zero-point correction 0.341676 Eh
Thermal correction to Energy 0.363540 Eh
Thermal correction to Enthalpy 0.364484 Eh
Thermal correction to Gibbs Free Energy 0.289617 Eh
Sum of electronic and zero-point Energies -1107.273128 Eh
Sum of electronic and thermal Energies -1107.251264 Eh
Sum of electronic and thermal Enthalpies -1107.250320 Eh
Sum of electronic and thermal Free Energies -1107.325187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9366 0.0001 -0.0002 0.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6432 -114.7492 -151.7717 0.0005 0.0005 15.6935

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