GENERAL INFO

Title: 000158838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1209.72955603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4084 1.0469 -1.4419 1.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4358 -145.6700 -156.4795 -7.0445 2.6814 -2.9872

JOB |

Energies

Energy Value Units
SCF Done: -1209.72948427 Eh
Zero-point correction 0.465661 Eh
Thermal correction to Energy 0.493917 Eh
Thermal correction to Enthalpy 0.494862 Eh
Thermal correction to Gibbs Free Energy 0.404106 Eh
Sum of electronic and zero-point Energies -1209.263823 Eh
Sum of electronic and thermal Energies -1209.235567 Eh
Sum of electronic and thermal Enthalpies -1209.234623 Eh
Sum of electronic and thermal Free Energies -1209.325378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3752 -0.9773 -1.4984 1.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7567 -145.6878 -156.1146 -6.9976 -3.1586 3.7059

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