GENERAL INFO

Title: 000275982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H33NO3
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: -1175.10510989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9619 3.9725 -4.2452 6.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1839 -149.7327 -171.9693 -5.2794 5.8420 -6.1651

JOB |

Energies

Energy Value Units
SCF Done: -1175.10502763 Eh
Zero-point correction 0.512564 Eh
Thermal correction to Energy 0.540911 Eh
Thermal correction to Enthalpy 0.541855 Eh
Thermal correction to Gibbs Free Energy 0.451335 Eh
Sum of electronic and zero-point Energies -1174.592464 Eh
Sum of electronic and thermal Energies -1174.564117 Eh
Sum of electronic and thermal Enthalpies -1174.563173 Eh
Sum of electronic and thermal Free Energies -1174.653693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0257 -4.5720 -3.9613 6.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6610 -149.3868 -172.8936 -5.9790 -6.5672 4.1770

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