GENERAL INFO

Title: 000206509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO4
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: -1126.50733871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2852 -2.1876 -0.7744 4.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8760 -141.7145 -144.4746 1.0556 12.9373 -2.0233

JOB |

Energies

Energy Value Units
SCF Done: -1126.50732923 Eh
Zero-point correction 0.324418 Eh
Thermal correction to Energy 0.345324 Eh
Thermal correction to Enthalpy 0.346269 Eh
Thermal correction to Gibbs Free Energy 0.273985 Eh
Sum of electronic and zero-point Energies -1126.182911 Eh
Sum of electronic and thermal Energies -1126.162005 Eh
Sum of electronic and thermal Enthalpies -1126.161061 Eh
Sum of electronic and thermal Free Energies -1126.233344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2671 2.2902 0.5514 4.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5951 -142.5859 -144.3785 -3.2193 -11.0456 -2.2117

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