GENERAL INFO

Title: 000214570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N2O3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -879.940451195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1142 2.8935 -0.5470 9.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3863 -90.3044 -106.9175 -10.7428 0.5653 -0.0918

JOB |

Energies

Energy Value Units
SCF Done: -879.940421991 Eh
Zero-point correction 0.335040 Eh
Thermal correction to Energy 0.354741 Eh
Thermal correction to Enthalpy 0.355685 Eh
Thermal correction to Gibbs Free Energy 0.286174 Eh
Sum of electronic and zero-point Energies -879.605382 Eh
Sum of electronic and thermal Energies -879.585681 Eh
Sum of electronic and thermal Enthalpies -879.584737 Eh
Sum of electronic and thermal Free Energies -879.654248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0596 3.2255 -0.4457 9.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5454 -90.0092 -106.8582 -11.0456 -0.9482 -0.4291

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