GENERAL INFO

Title: 000169753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102707
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: -1029.58397248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5892 -2.9946 -1.4348 3.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9775 -123.6925 -118.7982 -8.4866 -6.5261 -8.1049

JOB |

Energies

Energy Value Units
SCF Done: -1029.58394631 Eh
Zero-point correction 0.316583 Eh
Thermal correction to Energy 0.336661 Eh
Thermal correction to Enthalpy 0.337605 Eh
Thermal correction to Gibbs Free Energy 0.269013 Eh
Sum of electronic and zero-point Energies -1029.267363 Eh
Sum of electronic and thermal Energies -1029.247286 Eh
Sum of electronic and thermal Enthalpies -1029.246342 Eh
Sum of electronic and thermal Free Energies -1029.314933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9015 -3.0327 0.8586 3.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8584 -124.7259 -116.0517 6.8298 -4.5612 6.3040

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