GENERAL INFO

Title: 000281129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O6
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: -1104.91512073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6772 -2.0128 1.3748 3.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6453 -117.1515 -133.7005 -8.6135 -8.8861 1.4417

JOB |

Energies

Energy Value Units
SCF Done: -1104.91511108 Eh
Zero-point correction 0.331896 Eh
Thermal correction to Energy 0.355692 Eh
Thermal correction to Enthalpy 0.356637 Eh
Thermal correction to Gibbs Free Energy 0.275016 Eh
Sum of electronic and zero-point Energies -1104.583215 Eh
Sum of electronic and thermal Energies -1104.559419 Eh
Sum of electronic and thermal Enthalpies -1104.558474 Eh
Sum of electronic and thermal Free Energies -1104.640095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6915 -2.0557 -1.2802 3.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8991 -117.1236 -134.2856 8.2699 -7.9202 -1.0757

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