GENERAL INFO

Title: 000244750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148983
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: -1017.63087066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7400 1.4835 -0.3612 4.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5854 -135.1792 -143.4224 6.3052 2.0095 0.7774

JOB |

Energies

Energy Value Units
SCF Done: -1017.63088360 Eh
Zero-point correction 0.372687 Eh
Thermal correction to Energy 0.394403 Eh
Thermal correction to Enthalpy 0.395348 Eh
Thermal correction to Gibbs Free Energy 0.319088 Eh
Sum of electronic and zero-point Energies -1017.258197 Eh
Sum of electronic and thermal Energies -1017.236480 Eh
Sum of electronic and thermal Enthalpies -1017.235536 Eh
Sum of electronic and thermal Free Energies -1017.311795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7942 -1.3388 0.3592 4.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1153 -135.6882 -143.4210 -5.3499 -2.2368 0.5825

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