GENERAL INFO

Title: 000194982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -955.700692612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8362 0.6817 -0.8796 1.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0634 -126.1780 -127.7325 -8.9526 3.8843 4.0157

JOB |

Energies

Energy Value Units
SCF Done: -955.700662597 Eh
Zero-point correction 0.334323 Eh
Thermal correction to Energy 0.355254 Eh
Thermal correction to Enthalpy 0.356198 Eh
Thermal correction to Gibbs Free Energy 0.282433 Eh
Sum of electronic and zero-point Energies -955.366340 Eh
Sum of electronic and thermal Energies -955.345409 Eh
Sum of electronic and thermal Enthalpies -955.344465 Eh
Sum of electronic and thermal Free Energies -955.418230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7647 -0.7810 -0.8617 1.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4871 -124.8597 -127.3420 -9.6033 -4.0325 -3.6076

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