GENERAL INFO

Title: 000152827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98511
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: -1029.56117559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4389 1.7514 3.7617 4.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9235 -109.5502 -124.4361 3.0290 -6.6804 2.2405

JOB |

Energies

Energy Value Units
SCF Done: -1029.56110267 Eh
Zero-point correction 0.316988 Eh
Thermal correction to Energy 0.336756 Eh
Thermal correction to Enthalpy 0.337700 Eh
Thermal correction to Gibbs Free Energy 0.269119 Eh
Sum of electronic and zero-point Energies -1029.244115 Eh
Sum of electronic and thermal Energies -1029.224347 Eh
Sum of electronic and thermal Enthalpies -1029.223403 Eh
Sum of electronic and thermal Free Energies -1029.291984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6981 -2.7583 2.6297 4.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4304 -118.8884 -125.6488 13.0393 10.1108 -0.5409

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