GENERAL INFO

Title: 000243814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147416
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: -978.358260233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5248 -1.6691 2.5419 3.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3299 -138.8138 -137.2068 14.2567 -14.6999 12.0538

JOB |

Energies

Energy Value Units
SCF Done: -978.358221650 Eh
Zero-point correction 0.343423 Eh
Thermal correction to Energy 0.364249 Eh
Thermal correction to Enthalpy 0.365193 Eh
Thermal correction to Gibbs Free Energy 0.291859 Eh
Sum of electronic and zero-point Energies -978.014799 Eh
Sum of electronic and thermal Energies -977.993972 Eh
Sum of electronic and thermal Enthalpies -977.993028 Eh
Sum of electronic and thermal Free Energies -978.066363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7070 0.5627 1.2507 3.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9307 -128.9558 -127.6835 1.8493 7.5032 0.8901

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