GENERAL INFO

Title: 000288627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO
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: -978.396084896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7370 -0.1706 -0.0088 0.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7519 -125.6894 -134.8597 -2.3265 2.0682 -0.1533

JOB |

Energies

Energy Value Units
SCF Done: -978.396058647 Eh
Zero-point correction 0.345496 Eh
Thermal correction to Energy 0.365330 Eh
Thermal correction to Enthalpy 0.366274 Eh
Thermal correction to Gibbs Free Energy 0.296147 Eh
Sum of electronic and zero-point Energies -978.050563 Eh
Sum of electronic and thermal Energies -978.030729 Eh
Sum of electronic and thermal Enthalpies -978.029785 Eh
Sum of electronic and thermal Free Energies -978.099911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7286 0.2036 0.0089 0.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4723 -125.9532 -134.8996 2.9835 -1.9050 0.6151

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