GENERAL INFO

Title: 000102880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1030.71125665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1220 -0.0060 3.7239 8.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9859 -129.8426 -130.0486 -8.5650 12.8190 0.8805

JOB |

Energies

Energy Value Units
SCF Done: -1030.71129118 Eh
Zero-point correction 0.340136 Eh
Thermal correction to Energy 0.359166 Eh
Thermal correction to Enthalpy 0.360110 Eh
Thermal correction to Gibbs Free Energy 0.290991 Eh
Sum of electronic and zero-point Energies -1030.371155 Eh
Sum of electronic and thermal Energies -1030.352125 Eh
Sum of electronic and thermal Enthalpies -1030.351181 Eh
Sum of electronic and thermal Free Energies -1030.420300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2380 0.8452 3.3895 8.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4727 -127.6912 -128.8305 -4.4898 10.9201 -1.3587

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