GENERAL INFO

Title: 000112084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88206
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: -1253.98970155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3056 1.3483 4.7858 7.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2249 -153.5357 -141.7182 5.3950 5.2883 5.2257

JOB |

Energies

Energy Value Units
SCF Done: -1253.98966620 Eh
Zero-point correction 0.320609 Eh
Thermal correction to Energy 0.343895 Eh
Thermal correction to Enthalpy 0.344839 Eh
Thermal correction to Gibbs Free Energy 0.266278 Eh
Sum of electronic and zero-point Energies -1253.669057 Eh
Sum of electronic and thermal Energies -1253.645772 Eh
Sum of electronic and thermal Enthalpies -1253.644827 Eh
Sum of electronic and thermal Free Energies -1253.723388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5273 -0.9986 -4.6192 7.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7256 -153.8627 -143.0169 -4.6499 -6.3470 5.6472

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