GENERAL INFO

Title: 000180255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 N 2 O 1
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: -1032.49961065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8100 -0.1568 -1.7558 2.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3987 -124.0868 -148.0681 3.7931 11.8366 5.5988

JOB |

Energies

Energy Value Units
SCF Done: -1032.49962951 Eh
Zero-point correction 0.340051 Eh
Thermal correction to Energy 0.360101 Eh
Thermal correction to Enthalpy 0.361045 Eh
Thermal correction to Gibbs Free Energy 0.287177 Eh
Sum of electronic and zero-point Energies -1032.159578 Eh
Sum of electronic and thermal Energies -1032.139529 Eh
Sum of electronic and thermal Enthalpies -1032.138585 Eh
Sum of electronic and thermal Free Energies -1032.212453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8223 0.1777 1.7409 2.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5606 -123.8034 -148.1303 -3.7263 -11.6824 5.2945

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