GENERAL INFO

Title: 000117204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89698
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: -991.786603289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6106 -0.3129 1.1636 1.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6307 -109.3607 -123.4739 -3.3505 13.5832 10.9548

JOB |

Energies

Energy Value Units
SCF Done: -991.786608245 Eh
Zero-point correction 0.323855 Eh
Thermal correction to Energy 0.345935 Eh
Thermal correction to Enthalpy 0.346880 Eh
Thermal correction to Gibbs Free Energy 0.268109 Eh
Sum of electronic and zero-point Energies -991.462753 Eh
Sum of electronic and thermal Energies -991.440673 Eh
Sum of electronic and thermal Enthalpies -991.439729 Eh
Sum of electronic and thermal Free Energies -991.518500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6222 0.2565 1.1713 1.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5528 -108.6062 -124.5338 -2.6964 -13.2771 -10.6285

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