GENERAL INFO

Title: 000004612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 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: -934.733112185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1845 1.3628 -0.5327 6.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9132 -118.0221 -119.0021 25.0660 -0.9730 4.1563

JOB |

Energies

Energy Value Units
SCF Done: -934.733133691 Eh
Zero-point correction 0.338590 Eh
Thermal correction to Energy 0.359040 Eh
Thermal correction to Enthalpy 0.359984 Eh
Thermal correction to Gibbs Free Energy 0.287455 Eh
Sum of electronic and zero-point Energies -934.394544 Eh
Sum of electronic and thermal Energies -934.374093 Eh
Sum of electronic and thermal Enthalpies -934.373149 Eh
Sum of electronic and thermal Free Energies -934.445678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1674 1.2785 0.8491 6.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9221 -117.0901 -119.8632 -24.8822 -3.1879 -4.8303

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