GENERAL INFO

Title: 000099420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -879.584744558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8081 1.6875 -0.3442 5.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4213 -107.5869 -114.8630 12.8322 -5.8317 -4.0644

JOB |

Energies

Energy Value Units
SCF Done: -879.584711372 Eh
Zero-point correction 0.320730 Eh
Thermal correction to Energy 0.341207 Eh
Thermal correction to Enthalpy 0.342152 Eh
Thermal correction to Gibbs Free Energy 0.269429 Eh
Sum of electronic and zero-point Energies -879.263981 Eh
Sum of electronic and thermal Energies -879.243504 Eh
Sum of electronic and thermal Enthalpies -879.242560 Eh
Sum of electronic and thermal Free Energies -879.315282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8635 -1.5547 -0.0849 5.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7789 -105.1563 -116.6042 -14.4061 1.2896 -1.0390

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