GENERAL INFO

Title: 000192405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114619
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: -1029.48700952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2488 -3.2650 -4.7055 5.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1897 -116.8699 -120.6602 -0.1552 -4.6804 -2.2283

JOB |

Energies

Energy Value Units
SCF Done: -1029.48702220 Eh
Zero-point correction 0.314854 Eh
Thermal correction to Energy 0.335404 Eh
Thermal correction to Enthalpy 0.336348 Eh
Thermal correction to Gibbs Free Energy 0.263129 Eh
Sum of electronic and zero-point Energies -1029.172168 Eh
Sum of electronic and thermal Energies -1029.151618 Eh
Sum of electronic and thermal Enthalpies -1029.150674 Eh
Sum of electronic and thermal Free Energies -1029.223894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5698 4.2912 1.3061 5.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7885 -121.5223 -124.5001 -4.9503 -10.7868 -6.7249

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