GENERAL INFO

Title: 000117307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 2 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: -1142.59506627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2240 -4.3724 -2.9923 5.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9531 -153.5360 -149.1724 -0.9808 0.4009 7.5217

JOB |

Energies

Energy Value Units
SCF Done: -1142.59501413 Eh
Zero-point correction 0.312755 Eh
Thermal correction to Energy 0.333763 Eh
Thermal correction to Enthalpy 0.334707 Eh
Thermal correction to Gibbs Free Energy 0.257259 Eh
Sum of electronic and zero-point Energies -1142.282259 Eh
Sum of electronic and thermal Energies -1142.261252 Eh
Sum of electronic and thermal Enthalpies -1142.260307 Eh
Sum of electronic and thermal Free Energies -1142.337755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0603 -4.3786 -2.9914 5.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8841 -153.4672 -149.2582 -0.1193 -0.1902 7.5171

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