GENERAL INFO

Title: 000093840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -1036.73615051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4533 -2.1545 -0.5586 3.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9576 -139.2840 -127.6065 6.3432 -2.5573 -4.0979

JOB |

Energies

Energy Value Units
SCF Done: -1036.73615612 Eh
Zero-point correction 0.439388 Eh
Thermal correction to Energy 0.467807 Eh
Thermal correction to Enthalpy 0.468751 Eh
Thermal correction to Gibbs Free Energy 0.378239 Eh
Sum of electronic and zero-point Energies -1036.296768 Eh
Sum of electronic and thermal Energies -1036.268349 Eh
Sum of electronic and thermal Enthalpies -1036.267405 Eh
Sum of electronic and thermal Free Energies -1036.357917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4215 2.1668 0.6443 3.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0778 -139.4620 -127.5195 -6.3138 2.3509 -4.3631

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