GENERAL INFO

Title: 000195621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 4
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: -977.919248150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4538 0.1653 1.0196 1.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7748 -125.4256 -123.8779 -1.6568 3.9408 -0.4115

JOB |

Energies

Energy Value Units
SCF Done: -977.919230968 Eh
Zero-point correction 0.365591 Eh
Thermal correction to Energy 0.388378 Eh
Thermal correction to Enthalpy 0.389323 Eh
Thermal correction to Gibbs Free Energy 0.307869 Eh
Sum of electronic and zero-point Energies -977.553640 Eh
Sum of electronic and thermal Energies -977.530853 Eh
Sum of electronic and thermal Enthalpies -977.529908 Eh
Sum of electronic and thermal Free Energies -977.611361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4655 0.2205 0.9919 1.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2576 -125.4869 -123.9255 -1.4540 3.6621 -0.3073

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