GENERAL INFO

Title: 000276398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O5
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: -1067.85721582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2795 -0.8622 3.6060 3.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0045 -130.5559 -134.7641 -7.0873 25.1076 -4.7202

JOB |

Energies

Energy Value Units
SCF Done: -1067.85725757 Eh
Zero-point correction 0.335956 Eh
Thermal correction to Energy 0.358120 Eh
Thermal correction to Enthalpy 0.359065 Eh
Thermal correction to Gibbs Free Energy 0.284223 Eh
Sum of electronic and zero-point Energies -1067.521301 Eh
Sum of electronic and thermal Energies -1067.499137 Eh
Sum of electronic and thermal Enthalpies -1067.498193 Eh
Sum of electronic and thermal Free Energies -1067.573035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2368 2.3276 -2.9048 3.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2572 -124.6324 -139.9600 17.4834 -18.2462 -2.4612

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