GENERAL INFO

Title: 000124400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 8
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: -1252.89446610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8557 3.5559 0.8155 7.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7006 -126.6969 -138.6114 -3.7577 11.0340 -6.7450

JOB |

Energies

Energy Value Units
SCF Done: -1252.89445444 Eh
Zero-point correction 0.296852 Eh
Thermal correction to Energy 0.320243 Eh
Thermal correction to Enthalpy 0.321187 Eh
Thermal correction to Gibbs Free Energy 0.243132 Eh
Sum of electronic and zero-point Energies -1252.597602 Eh
Sum of electronic and thermal Energies -1252.574212 Eh
Sum of electronic and thermal Enthalpies -1252.573268 Eh
Sum of electronic and thermal Free Energies -1252.651323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9422 3.0341 -1.7061 7.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3185 -124.4118 -140.4782 5.7395 9.2851 4.3519

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