GENERAL INFO

Title: 000091695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 N 1 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: -910.638865035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3202 0.8575 0.2070 1.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5003 -141.9964 -128.5970 -11.0985 -2.5405 1.5610

JOB |

Energies

Energy Value Units
SCF Done: -910.638744508 Eh
Zero-point correction 0.486531 Eh
Thermal correction to Energy 0.510084 Eh
Thermal correction to Enthalpy 0.511029 Eh
Thermal correction to Gibbs Free Energy 0.433235 Eh
Sum of electronic and zero-point Energies -910.152213 Eh
Sum of electronic and thermal Energies -910.128660 Eh
Sum of electronic and thermal Enthalpies -910.127716 Eh
Sum of electronic and thermal Free Energies -910.205509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3023 0.9067 -0.0471 1.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8580 -141.5845 -129.3821 11.1683 -0.6198 -3.7554

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