GENERAL INFO

Title: 000052670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33852
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: -1235.79329698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3235 -0.7389 2.8057 4.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9303 -140.0846 -150.3968 43.5222 -30.8462 3.2906

JOB |

Energies

Energy Value Units
SCF Done: -1235.79329950 Eh
Zero-point correction 0.323703 Eh
Thermal correction to Energy 0.351676 Eh
Thermal correction to Enthalpy 0.352620 Eh
Thermal correction to Gibbs Free Energy 0.257820 Eh
Sum of electronic and zero-point Energies -1235.469597 Eh
Sum of electronic and thermal Energies -1235.441623 Eh
Sum of electronic and thermal Enthalpies -1235.440679 Eh
Sum of electronic and thermal Free Energies -1235.535479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4563 0.0851 2.7405 4.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7756 -146.2346 -153.7530 42.9276 37.7470 -6.9895

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