GENERAL INFO

Title: 000083279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1253.98618734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3294 -0.1749 2.5950 5.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4529 -157.4221 -139.7580 -6.9238 -11.6143 -8.4149

JOB |

Energies

Energy Value Units
SCF Done: -1253.98615335 Eh
Zero-point correction 0.320939 Eh
Thermal correction to Energy 0.343977 Eh
Thermal correction to Enthalpy 0.344921 Eh
Thermal correction to Gibbs Free Energy 0.267530 Eh
Sum of electronic and zero-point Energies -1253.665214 Eh
Sum of electronic and thermal Energies -1253.642176 Eh
Sum of electronic and thermal Enthalpies -1253.641232 Eh
Sum of electronic and thermal Free Energies -1253.718623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1159 -2.1400 2.1007 5.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9420 -152.0771 -140.1856 -11.8693 12.0211 2.0011

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