GENERAL INFO

Title: 000159735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96465
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: -1029.61982804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7458 -0.3476 2.1896 3.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6777 -130.1015 -140.6447 -4.1098 10.2636 5.0785

JOB |

Energies

Energy Value Units
SCF Done: -1029.61979515 Eh
Zero-point correction 0.314989 Eh
Thermal correction to Energy 0.336293 Eh
Thermal correction to Enthalpy 0.337237 Eh
Thermal correction to Gibbs Free Energy 0.262032 Eh
Sum of electronic and zero-point Energies -1029.304806 Eh
Sum of electronic and thermal Energies -1029.283502 Eh
Sum of electronic and thermal Enthalpies -1029.282558 Eh
Sum of electronic and thermal Free Energies -1029.357763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7416 -0.9603 2.0037 3.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1060 -133.5106 -137.2791 -5.9666 9.1844 7.0549

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