GENERAL INFO

Title: 000190763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 3 O 4
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: -1235.96283286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5047 0.1053 -2.7364 10.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8854 -158.9228 -161.5651 -3.9106 16.5879 -1.7057

JOB |

Energies

Energy Value Units
SCF Done: -1235.96281686 Eh
Zero-point correction 0.334797 Eh
Thermal correction to Energy 0.357332 Eh
Thermal correction to Enthalpy 0.358276 Eh
Thermal correction to Gibbs Free Energy 0.284045 Eh
Sum of electronic and zero-point Energies -1235.628020 Eh
Sum of electronic and thermal Energies -1235.605485 Eh
Sum of electronic and thermal Enthalpies -1235.604541 Eh
Sum of electronic and thermal Free Energies -1235.678772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4865 -0.1779 2.8017 10.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3917 -159.2679 -161.5105 2.2280 -16.2948 -1.3199

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