GENERAL INFO

Title: 000296778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189509
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: -978.352949682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6628 0.9733 -3.5130 4.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1096 -131.9175 -132.0835 3.8408 -9.1190 -9.7162

JOB |

Energies

Energy Value Units
SCF Done: -978.352948985 Eh
Zero-point correction 0.343289 Eh
Thermal correction to Energy 0.363663 Eh
Thermal correction to Enthalpy 0.364607 Eh
Thermal correction to Gibbs Free Energy 0.291776 Eh
Sum of electronic and zero-point Energies -978.009660 Eh
Sum of electronic and thermal Energies -977.989286 Eh
Sum of electronic and thermal Enthalpies -977.988342 Eh
Sum of electronic and thermal Free Energies -978.061173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4578 -0.7652 -3.7085 4.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1810 -130.8824 -133.6823 4.7798 7.6061 10.1959

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