GENERAL INFO

Title: 000047871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30884
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: -955.857483458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9288 -4.9396 3.2124 7.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5327 -122.0536 -126.9393 11.5991 -12.6454 -7.0154

JOB |

Energies

Energy Value Units
SCF Done: -955.857550528 Eh
Zero-point correction 0.350952 Eh
Thermal correction to Energy 0.370434 Eh
Thermal correction to Enthalpy 0.371378 Eh
Thermal correction to Gibbs Free Energy 0.301575 Eh
Sum of electronic and zero-point Energies -955.506598 Eh
Sum of electronic and thermal Energies -955.487117 Eh
Sum of electronic and thermal Enthalpies -955.486173 Eh
Sum of electronic and thermal Free Energies -955.555976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9313 -1.5657 -5.6785 7.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2236 -130.9915 -118.7217 -0.6834 -17.9355 3.7213

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