GENERAL INFO

Title: 000036910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1229.12001976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5444 -0.7271 0.9328 3.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1376 -162.9245 -156.4991 3.4666 2.4433 2.1067

JOB |

Energies

Energy Value Units
SCF Done: -1229.11997792 Eh
Zero-point correction 0.507302 Eh
Thermal correction to Energy 0.535885 Eh
Thermal correction to Enthalpy 0.536829 Eh
Thermal correction to Gibbs Free Energy 0.443044 Eh
Sum of electronic and zero-point Energies -1228.612675 Eh
Sum of electronic and thermal Energies -1228.584093 Eh
Sum of electronic and thermal Enthalpies -1228.583149 Eh
Sum of electronic and thermal Free Energies -1228.676934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5908 0.5485 -0.8742 3.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8380 -162.0298 -157.4808 -3.7093 -2.2418 2.7846

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