GENERAL INFO

Title: 000261081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO
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: -1017.65358725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0232 3.5566 0.4378 4.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8273 -125.6376 -152.4576 -2.3835 2.4094 5.0913

JOB |

Energies

Energy Value Units
SCF Done: -1017.65358039 Eh
Zero-point correction 0.373519 Eh
Thermal correction to Energy 0.395177 Eh
Thermal correction to Enthalpy 0.396122 Eh
Thermal correction to Gibbs Free Energy 0.318714 Eh
Sum of electronic and zero-point Energies -1017.280061 Eh
Sum of electronic and thermal Energies -1017.258403 Eh
Sum of electronic and thermal Enthalpies -1017.257459 Eh
Sum of electronic and thermal Free Energies -1017.334867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0648 -3.5048 0.5511 4.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9748 -125.7572 -152.1469 -2.4341 -3.1748 -5.4619

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