GENERAL INFO

Title: 000058737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -986.171771769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4227 -1.4768 2.1872 12.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2546 -117.0091 -122.9346 -4.0072 16.7483 -4.4077

JOB |

Energies

Energy Value Units
SCF Done: -986.171770618 Eh
Zero-point correction 0.505144 Eh
Thermal correction to Energy 0.531297 Eh
Thermal correction to Enthalpy 0.532241 Eh
Thermal correction to Gibbs Free Energy 0.449156 Eh
Sum of electronic and zero-point Energies -985.666626 Eh
Sum of electronic and thermal Energies -985.640474 Eh
Sum of electronic and thermal Enthalpies -985.639529 Eh
Sum of electronic and thermal Free Energies -985.722614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8384 2.6115 -1.7153 12.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2986 -117.5685 -123.7050 6.5620 -13.2335 -6.6753

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