GENERAL INFO

Title: 000085191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54551
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: -1178.94928906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2706 -3.3480 0.5544 3.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4337 -162.1613 -130.6510 16.2045 10.6970 -1.2252

JOB |

Energies

Energy Value Units
SCF Done: -1178.94926320 Eh
Zero-point correction 0.316562 Eh
Thermal correction to Energy 0.338802 Eh
Thermal correction to Enthalpy 0.339747 Eh
Thermal correction to Gibbs Free Energy 0.263092 Eh
Sum of electronic and zero-point Energies -1178.632701 Eh
Sum of electronic and thermal Energies -1178.610461 Eh
Sum of electronic and thermal Enthalpies -1178.609517 Eh
Sum of electronic and thermal Free Energies -1178.686171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6615 2.2691 0.9479 3.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2646 -140.8182 -130.7397 22.5950 -6.4436 -6.3308

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