GENERAL INFO

Title: 000100792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 2 O 6
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: -1292.88074015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2380 1.7590 -0.9595 7.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3801 -158.9249 -161.8064 -10.5731 -22.0211 0.0551

JOB |

Energies

Energy Value Units
SCF Done: -1292.88077041 Eh
Zero-point correction 0.320114 Eh
Thermal correction to Energy 0.343841 Eh
Thermal correction to Enthalpy 0.344785 Eh
Thermal correction to Gibbs Free Energy 0.262859 Eh
Sum of electronic and zero-point Energies -1292.560656 Eh
Sum of electronic and thermal Energies -1292.536929 Eh
Sum of electronic and thermal Enthalpies -1292.535985 Eh
Sum of electronic and thermal Free Energies -1292.617911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2352 1.1766 -1.6366 7.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3359 -157.9437 -160.6331 -21.3072 -11.8172 0.3215

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