GENERAL INFO

Title: 000190377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1112.88064258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5437 1.1060 2.7323 2.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4306 -135.6809 -154.0519 -4.7002 4.0481 2.0156

JOB |

Energies

Energy Value Units
SCF Done: -1112.88065170 Eh
Zero-point correction 0.460334 Eh
Thermal correction to Energy 0.487669 Eh
Thermal correction to Enthalpy 0.488613 Eh
Thermal correction to Gibbs Free Energy 0.398655 Eh
Sum of electronic and zero-point Energies -1112.420317 Eh
Sum of electronic and thermal Energies -1112.392983 Eh
Sum of electronic and thermal Enthalpies -1112.392039 Eh
Sum of electronic and thermal Free Energies -1112.481997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4490 2.1773 2.0095 2.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3777 -137.5917 -153.8239 -0.5407 1.3393 -5.9058

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