GENERAL INFO

Title: 000237943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19NO6
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: -1392.12148624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0073 -1.1868 4.3448 7.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0831 -152.0043 -166.1929 9.1481 -9.4349 10.1625

JOB |

Energies

Energy Value Units
SCF Done: -1392.12150787 Eh
Zero-point correction 0.368128 Eh
Thermal correction to Energy 0.395064 Eh
Thermal correction to Enthalpy 0.396008 Eh
Thermal correction to Gibbs Free Energy 0.304538 Eh
Sum of electronic and zero-point Energies -1391.753380 Eh
Sum of electronic and thermal Energies -1391.726444 Eh
Sum of electronic and thermal Enthalpies -1391.725500 Eh
Sum of electronic and thermal Free Energies -1391.816969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3811 1.0000 3.8282 7.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0262 -153.2001 -163.1574 -9.9354 -9.0407 7.0133

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