GENERAL INFO

Title: 000100412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -993.659878143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6497 0.4729 -2.7036 10.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9909 -119.8084 -131.9808 -4.0466 12.4389 -0.0717

JOB |

Energies

Energy Value Units
SCF Done: -993.659917856 Eh
Zero-point correction 0.338116 Eh
Thermal correction to Energy 0.359013 Eh
Thermal correction to Enthalpy 0.359957 Eh
Thermal correction to Gibbs Free Energy 0.288149 Eh
Sum of electronic and zero-point Energies -993.321802 Eh
Sum of electronic and thermal Energies -993.300905 Eh
Sum of electronic and thermal Enthalpies -993.299961 Eh
Sum of electronic and thermal Free Energies -993.371769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6132 0.2323 2.8611 10.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9335 -119.5750 -132.5932 2.8036 13.3799 -0.2636

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