GENERAL INFO

Title: 000054085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 O 3
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: -1036.52090713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0100 4.7083 0.3573 4.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8328 -143.1158 -136.4168 18.5424 -13.1174 -1.2289

JOB |

Energies

Energy Value Units
SCF Done: -1036.52082368 Eh
Zero-point correction 0.436547 Eh
Thermal correction to Energy 0.460491 Eh
Thermal correction to Enthalpy 0.461435 Eh
Thermal correction to Gibbs Free Energy 0.379916 Eh
Sum of electronic and zero-point Energies -1036.084276 Eh
Sum of electronic and thermal Energies -1036.060332 Eh
Sum of electronic and thermal Enthalpies -1036.059388 Eh
Sum of electronic and thermal Free Energies -1036.140908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5704 4.5103 -0.7113 4.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5989 -137.8026 -136.7692 -18.6650 -11.5800 2.3990

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