GENERAL INFO

Title: 000052269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 3 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: -1281.11340388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1142 -1.8941 0.8177 3.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6167 -173.1504 -154.6427 -30.7036 -9.9713 5.4517

JOB |

Energies

Energy Value Units
SCF Done: -1281.11334504 Eh
Zero-point correction 0.469573 Eh
Thermal correction to Energy 0.498954 Eh
Thermal correction to Enthalpy 0.499898 Eh
Thermal correction to Gibbs Free Energy 0.405596 Eh
Sum of electronic and zero-point Energies -1280.643772 Eh
Sum of electronic and thermal Energies -1280.614391 Eh
Sum of electronic and thermal Enthalpies -1280.613447 Eh
Sum of electronic and thermal Free Energies -1280.707749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0615 -1.9294 0.9249 3.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2100 -174.5296 -155.8309 -30.5698 -7.8304 6.3328

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