GENERAL INFO

Title: 000049301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 3
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: -841.518468109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0267 1.3222 -0.2456 1.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2546 -110.7032 -116.1970 6.1104 -1.1084 -1.4722

JOB |

Energies

Energy Value Units
SCF Done: -841.518521148 Eh
Zero-point correction 0.315089 Eh
Thermal correction to Energy 0.334758 Eh
Thermal correction to Enthalpy 0.335702 Eh
Thermal correction to Gibbs Free Energy 0.265924 Eh
Sum of electronic and zero-point Energies -841.203432 Eh
Sum of electronic and thermal Energies -841.183763 Eh
Sum of electronic and thermal Enthalpies -841.182819 Eh
Sum of electronic and thermal Free Energies -841.252597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0889 1.3279 0.1959 1.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6638 -111.1629 -116.3303 -6.3223 -0.8503 1.1069

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