GENERAL INFO

Title: 000245017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO3
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: -1167.96590375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7997 0.9408 2.3543 3.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2189 -150.7107 -150.2385 3.0216 0.9430 1.1844

JOB |

Energies

Energy Value Units
SCF Done: -1167.96590612 Eh
Zero-point correction 0.380366 Eh
Thermal correction to Energy 0.403468 Eh
Thermal correction to Enthalpy 0.404412 Eh
Thermal correction to Gibbs Free Energy 0.325746 Eh
Sum of electronic and zero-point Energies -1167.585540 Eh
Sum of electronic and thermal Energies -1167.562438 Eh
Sum of electronic and thermal Enthalpies -1167.561494 Eh
Sum of electronic and thermal Free Energies -1167.640160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6087 1.0218 -2.4564 3.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2698 -151.0426 -150.2577 -2.6601 0.5595 -1.0718

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