GENERAL INFO

Title: 000201322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -1191.11476379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0491 0.8082 -2.1913 2.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3035 -142.2087 -164.4968 -3.5788 -4.2301 -14.0377

JOB |

Energies

Energy Value Units
SCF Done: -1191.11475109 Eh
Zero-point correction 0.499158 Eh
Thermal correction to Energy 0.528572 Eh
Thermal correction to Enthalpy 0.529516 Eh
Thermal correction to Gibbs Free Energy 0.435166 Eh
Sum of electronic and zero-point Energies -1190.615593 Eh
Sum of electronic and thermal Energies -1190.586179 Eh
Sum of electronic and thermal Enthalpies -1190.585235 Eh
Sum of electronic and thermal Free Energies -1190.679585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4152 0.7705 -2.1662 2.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5604 -140.9498 -165.2385 3.8626 5.0695 -12.6438

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