GENERAL INFO

Title: 000098007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 7
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: -1178.98482048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6216 0.6337 0.9868 5.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9737 -126.1366 -130.3992 -10.3275 -2.4727 -7.3432

JOB |

Energies

Energy Value Units
SCF Done: -1178.98490019 Eh
Zero-point correction 0.315720 Eh
Thermal correction to Energy 0.338484 Eh
Thermal correction to Enthalpy 0.339428 Eh
Thermal correction to Gibbs Free Energy 0.260797 Eh
Sum of electronic and zero-point Energies -1178.669180 Eh
Sum of electronic and thermal Energies -1178.646416 Eh
Sum of electronic and thermal Enthalpies -1178.645472 Eh
Sum of electronic and thermal Free Energies -1178.724103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4559 1.5554 -0.8938 5.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1124 -130.5207 -130.4279 15.8788 -0.6111 7.3122

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