GENERAL INFO

Title: 000054435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34797
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: -1112.88147140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4903 -0.4135 -3.1654 3.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6416 -137.9553 -154.3497 2.6976 -8.7284 4.5857

JOB |

Energies

Energy Value Units
SCF Done: -1112.88143450 Eh
Zero-point correction 0.458779 Eh
Thermal correction to Energy 0.485542 Eh
Thermal correction to Enthalpy 0.486486 Eh
Thermal correction to Gibbs Free Energy 0.398515 Eh
Sum of electronic and zero-point Energies -1112.422655 Eh
Sum of electronic and thermal Energies -1112.395893 Eh
Sum of electronic and thermal Enthalpies -1112.394948 Eh
Sum of electronic and thermal Free Energies -1112.482919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2746 0.5743 -3.2343 3.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5314 -137.1211 -156.4091 -0.5471 5.2431 -4.3333

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