GENERAL INFO

Title: 000038633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -1154.29879004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5209 -0.5858 1.1910 2.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8334 -154.4939 -160.8439 -7.1913 5.9445 -0.6018

JOB |

Energies

Energy Value Units
SCF Done: -1154.29880226 Eh
Zero-point correction 0.519545 Eh
Thermal correction to Energy 0.547980 Eh
Thermal correction to Enthalpy 0.548924 Eh
Thermal correction to Gibbs Free Energy 0.454676 Eh
Sum of electronic and zero-point Energies -1153.779258 Eh
Sum of electronic and thermal Energies -1153.750822 Eh
Sum of electronic and thermal Enthalpies -1153.749878 Eh
Sum of electronic and thermal Free Energies -1153.844127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5143 -0.8215 1.0526 2.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8506 -154.5179 -160.5397 -8.4229 3.7543 0.7315

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