GENERAL INFO

Title: 000199389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 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: -1029.65147213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7903 -1.9670 -0.3704 2.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6251 -130.5756 -130.9604 -10.6592 10.7590 -3.3821

JOB |

Energies

Energy Value Units
SCF Done: -1029.65145865 Eh
Zero-point correction 0.320024 Eh
Thermal correction to Energy 0.339263 Eh
Thermal correction to Enthalpy 0.340207 Eh
Thermal correction to Gibbs Free Energy 0.270656 Eh
Sum of electronic and zero-point Energies -1029.331435 Eh
Sum of electronic and thermal Energies -1029.312195 Eh
Sum of electronic and thermal Enthalpies -1029.311251 Eh
Sum of electronic and thermal Free Energies -1029.380803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6652 -2.0391 0.5249 2.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2233 -128.6410 -131.5621 11.0767 9.6764 3.7929

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