GENERAL INFO

Title: 000151793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99202
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: -1235.96852350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1692 1.6305 -2.6089 6.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6662 -149.6966 -161.3003 0.3845 16.3054 -0.9467

JOB |

Energies

Energy Value Units
SCF Done: -1235.96852588 Eh
Zero-point correction 0.335296 Eh
Thermal correction to Energy 0.357627 Eh
Thermal correction to Enthalpy 0.358572 Eh
Thermal correction to Gibbs Free Energy 0.284781 Eh
Sum of electronic and zero-point Energies -1235.633230 Eh
Sum of electronic and thermal Energies -1235.610898 Eh
Sum of electronic and thermal Enthalpies -1235.609954 Eh
Sum of electronic and thermal Free Energies -1235.683745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1142 -1.6442 2.7270 6.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4778 -150.0083 -161.3721 -0.7827 -15.9584 -0.9402

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