GENERAL INFO

Title: 000028338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -955.930686100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1934 1.8135 0.9067 2.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8429 -122.9716 -128.8656 -0.8486 -5.3132 1.1962

JOB |

Energies

Energy Value Units
SCF Done: -955.930669025 Eh
Zero-point correction 0.352463 Eh
Thermal correction to Energy 0.372729 Eh
Thermal correction to Enthalpy 0.373673 Eh
Thermal correction to Gibbs Free Energy 0.300804 Eh
Sum of electronic and zero-point Energies -955.578206 Eh
Sum of electronic and thermal Energies -955.557940 Eh
Sum of electronic and thermal Enthalpies -955.556996 Eh
Sum of electronic and thermal Free Energies -955.629865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3381 1.4049 -1.2172 2.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1107 -124.1191 -127.5626 -1.2298 -4.9723 -2.5518

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