GENERAL INFO

Title: 000191673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 6
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: -1103.79796139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6548 -3.3480 -3.5083 6.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9747 -125.4619 -128.9292 7.1073 10.2787 -6.8767

JOB |

Energies

Energy Value Units
SCF Done: -1103.79795712 Eh
Zero-point correction 0.311243 Eh
Thermal correction to Energy 0.333788 Eh
Thermal correction to Enthalpy 0.334732 Eh
Thermal correction to Gibbs Free Energy 0.256207 Eh
Sum of electronic and zero-point Energies -1103.486714 Eh
Sum of electronic and thermal Energies -1103.464169 Eh
Sum of electronic and thermal Enthalpies -1103.463225 Eh
Sum of electronic and thermal Free Energies -1103.541750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5810 -4.8736 0.5473 6.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3383 -132.7754 -120.5386 -10.4194 1.7782 1.8728

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