GENERAL INFO

Title: 000059068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 O 1
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: -886.242487848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1908 -1.8684 2.5773 3.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3030 -120.4271 -131.8143 -8.9087 16.0897 -2.5100

JOB |

Energies

Energy Value Units
SCF Done: -886.242503976 Eh
Zero-point correction 0.427970 Eh
Thermal correction to Energy 0.449990 Eh
Thermal correction to Enthalpy 0.450934 Eh
Thermal correction to Gibbs Free Energy 0.373479 Eh
Sum of electronic and zero-point Energies -885.814534 Eh
Sum of electronic and thermal Energies -885.792514 Eh
Sum of electronic and thermal Enthalpies -885.791570 Eh
Sum of electronic and thermal Free Energies -885.869025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1450 -1.9470 2.5214 3.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7602 -120.6253 -132.2117 -9.1567 15.3583 -1.8092

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