GENERAL INFO

Title: 000252029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H33NO2
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: -1100.00959382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2065 2.2175 -0.0168 2.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1642 -157.2829 -162.4702 10.3343 -0.1049 -0.0457

JOB |

Energies

Energy Value Units
SCF Done: -1100.00959359 Eh
Zero-point correction 0.510078 Eh
Thermal correction to Energy 0.538273 Eh
Thermal correction to Enthalpy 0.539217 Eh
Thermal correction to Gibbs Free Energy 0.446041 Eh
Sum of electronic and zero-point Energies -1099.499516 Eh
Sum of electronic and thermal Energies -1099.471321 Eh
Sum of electronic and thermal Enthalpies -1099.470377 Eh
Sum of electronic and thermal Free Energies -1099.563553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2219 2.2091 -0.0005 2.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6178 -157.0560 -162.4704 11.5714 -0.0183 0.0030

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