GENERAL INFO

Title: 000201660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119444
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: -1030.85034340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2365 -0.5868 0.4556 2.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2287 -122.9668 -132.9104 -3.1797 -3.0901 0.8353

JOB |

Energies

Energy Value Units
SCF Done: -1030.85038704 Eh
Zero-point correction 0.340893 Eh
Thermal correction to Energy 0.361939 Eh
Thermal correction to Enthalpy 0.362883 Eh
Thermal correction to Gibbs Free Energy 0.288174 Eh
Sum of electronic and zero-point Energies -1030.509494 Eh
Sum of electronic and thermal Energies -1030.488448 Eh
Sum of electronic and thermal Enthalpies -1030.487504 Eh
Sum of electronic and thermal Free Energies -1030.562213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3105 -0.3688 0.2846 2.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3073 -125.3449 -130.7704 1.5765 -3.0282 3.7360

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