GENERAL INFO

Title: 000278726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O6
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: -1103.83035402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0977 2.7408 -3.1556 5.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2361 -136.9662 -130.6761 -6.0986 -14.5248 -9.7379

JOB |

Energies

Energy Value Units
SCF Done: -1103.83034961 Eh
Zero-point correction 0.311135 Eh
Thermal correction to Energy 0.333955 Eh
Thermal correction to Enthalpy 0.334900 Eh
Thermal correction to Gibbs Free Energy 0.256047 Eh
Sum of electronic and zero-point Energies -1103.519215 Eh
Sum of electronic and thermal Energies -1103.496394 Eh
Sum of electronic and thermal Enthalpies -1103.495450 Eh
Sum of electronic and thermal Free Energies -1103.574302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0681 3.5081 2.3239 5.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0214 -132.8412 -135.7721 1.4498 -14.6809 10.6983

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