GENERAL INFO

Title: 000046186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 4
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: -1208.58034271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5615 1.0262 1.1337 2.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8128 -145.4906 -150.6579 11.6960 -1.1470 2.2696

JOB |

Energies

Energy Value Units
SCF Done: -1208.58034055 Eh
Zero-point correction 0.444605 Eh
Thermal correction to Energy 0.470878 Eh
Thermal correction to Enthalpy 0.471823 Eh
Thermal correction to Gibbs Free Energy 0.385910 Eh
Sum of electronic and zero-point Energies -1208.135736 Eh
Sum of electronic and thermal Energies -1208.109462 Eh
Sum of electronic and thermal Enthalpies -1208.108518 Eh
Sum of electronic and thermal Free Energies -1208.194431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4352 -1.0326 -1.3762 2.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5345 -145.9176 -151.9975 -12.2782 4.3606 3.5928

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