GENERAL INFO

Title: 000002461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -880.797825703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6476 -1.6342 0.6051 1.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6461 -120.0344 -120.3621 4.7369 -4.0559 -3.3722

JOB |

Energies

Energy Value Units
SCF Done: -880.797882191 Eh
Zero-point correction 0.348261 Eh
Thermal correction to Energy 0.367302 Eh
Thermal correction to Enthalpy 0.368247 Eh
Thermal correction to Gibbs Free Energy 0.299623 Eh
Sum of electronic and zero-point Energies -880.449621 Eh
Sum of electronic and thermal Energies -880.430580 Eh
Sum of electronic and thermal Enthalpies -880.429636 Eh
Sum of electronic and thermal Free Energies -880.498260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8109 1.6715 0.0606 1.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6765 -117.0145 -122.3442 5.9324 1.9570 3.0254

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