GENERAL INFO

Title: 000271291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O7
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: -1370.28611601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5670 3.0680 2.4870 4.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3912 -163.3422 -167.9086 -6.6845 -10.4362 3.8352

JOB |

Energies

Energy Value Units
SCF Done: -1370.28613444 Eh
Zero-point correction 0.367940 Eh
Thermal correction to Energy 0.393808 Eh
Thermal correction to Enthalpy 0.394752 Eh
Thermal correction to Gibbs Free Energy 0.312078 Eh
Sum of electronic and zero-point Energies -1369.918195 Eh
Sum of electronic and thermal Energies -1369.892327 Eh
Sum of electronic and thermal Enthalpies -1369.891383 Eh
Sum of electronic and thermal Free Energies -1369.974057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0960 0.9211 0.6586 4.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7585 -167.5586 -157.6416 -8.4816 -7.4899 6.9949

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