GENERAL INFO

Title: 000111050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88677
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: -1030.84830240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8412 1.1835 2.9192 3.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0169 -131.7429 -130.2293 5.2610 -4.0785 -4.4903

JOB |

Energies

Energy Value Units
SCF Done: -1030.84828961 Eh
Zero-point correction 0.337506 Eh
Thermal correction to Energy 0.359478 Eh
Thermal correction to Enthalpy 0.360422 Eh
Thermal correction to Gibbs Free Energy 0.284364 Eh
Sum of electronic and zero-point Energies -1030.510784 Eh
Sum of electronic and thermal Energies -1030.488812 Eh
Sum of electronic and thermal Enthalpies -1030.487868 Eh
Sum of electronic and thermal Free Energies -1030.563925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7694 1.2669 2.9284 3.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7950 -132.1216 -130.6274 2.9711 -4.4772 -4.0660

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