GENERAL INFO

Title: 000296688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189586
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: -1017.60487723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9584 1.9564 3.0837 4.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2556 -141.5835 -133.4939 1.6129 -2.9270 -1.7058

JOB |

Energies

Energy Value Units
SCF Done: -1017.60483296 Eh
Zero-point correction 0.370452 Eh
Thermal correction to Energy 0.391651 Eh
Thermal correction to Enthalpy 0.392595 Eh
Thermal correction to Gibbs Free Energy 0.316902 Eh
Sum of electronic and zero-point Energies -1017.234380 Eh
Sum of electronic and thermal Energies -1017.213182 Eh
Sum of electronic and thermal Enthalpies -1017.212238 Eh
Sum of electronic and thermal Free Energies -1017.287931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6187 -1.2777 -3.6892 4.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4197 -139.8569 -135.2713 -3.1017 2.1435 -3.2211

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