GENERAL INFO

Title: 000060276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 5
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: -991.741648469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5052 3.0693 -3.6471 5.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4409 -117.2120 -103.2369 2.2574 7.2975 3.3031

JOB |

Energies

Energy Value Units
SCF Done: -991.741701095 Eh
Zero-point correction 0.324873 Eh
Thermal correction to Energy 0.346682 Eh
Thermal correction to Enthalpy 0.347626 Eh
Thermal correction to Gibbs Free Energy 0.272205 Eh
Sum of electronic and zero-point Energies -991.416828 Eh
Sum of electronic and thermal Energies -991.395019 Eh
Sum of electronic and thermal Enthalpies -991.394075 Eh
Sum of electronic and thermal Free Energies -991.469496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7521 0.5174 -2.4791 5.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7510 -117.1194 -106.6335 -0.6884 7.8827 8.0708

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