GENERAL INFO

Title: 000054080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35008
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: -1112.84585030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5647 3.6893 3.1957 4.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8985 -153.8726 -142.8720 -19.3690 -0.4252 -7.9235

JOB |

Energies

Energy Value Units
SCF Done: -1112.84580821 Eh
Zero-point correction 0.460130 Eh
Thermal correction to Energy 0.487509 Eh
Thermal correction to Enthalpy 0.488453 Eh
Thermal correction to Gibbs Free Energy 0.398353 Eh
Sum of electronic and zero-point Energies -1112.385678 Eh
Sum of electronic and thermal Energies -1112.358299 Eh
Sum of electronic and thermal Enthalpies -1112.357355 Eh
Sum of electronic and thermal Free Energies -1112.447455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3892 4.2898 2.3645 4.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6523 -153.9809 -139.9406 -20.3632 2.7972 -6.2338

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