GENERAL INFO

Title: 000179271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110286
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: -1208.62646480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7219 5.0172 1.6227 6.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1836 -160.1486 -150.2855 10.8381 9.3638 -7.4313

JOB |

Energies

Energy Value Units
SCF Done: -1208.62642241 Eh
Zero-point correction 0.441280 Eh
Thermal correction to Energy 0.469953 Eh
Thermal correction to Enthalpy 0.470897 Eh
Thermal correction to Gibbs Free Energy 0.378939 Eh
Sum of electronic and zero-point Energies -1208.185143 Eh
Sum of electronic and thermal Energies -1208.156470 Eh
Sum of electronic and thermal Enthalpies -1208.155525 Eh
Sum of electronic and thermal Free Energies -1208.247484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1135 4.9725 -0.0929 6.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3307 -161.9460 -147.7889 13.9311 4.4909 -2.4139

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