GENERAL INFO

Title: 000050909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1228.36243176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9529 -6.7370 -0.8266 20.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.1520 -148.0320 -153.5705 15.5507 -0.2610 -0.6546

JOB |

Energies

Energy Value Units
SCF Done: -1228.36239523 Eh
Zero-point correction 0.501498 Eh
Thermal correction to Energy 0.528375 Eh
Thermal correction to Enthalpy 0.529319 Eh
Thermal correction to Gibbs Free Energy 0.441816 Eh
Sum of electronic and zero-point Energies -1227.860897 Eh
Sum of electronic and thermal Energies -1227.834020 Eh
Sum of electronic and thermal Enthalpies -1227.833076 Eh
Sum of electronic and thermal Free Energies -1227.920579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.1647 -5.7685 -0.1904 19.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3825 -149.7076 -153.4114 8.1833 -4.0192 -1.0224

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