GENERAL INFO

Title: 000235464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137311
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: -1099.96315818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1907 4.0678 1.1312 4.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0170 -154.2379 -156.2598 -17.7208 -1.3104 -0.3541

JOB |

Energies

Energy Value Units
SCF Done: -1099.96314505 Eh
Zero-point correction 0.511194 Eh
Thermal correction to Energy 0.537143 Eh
Thermal correction to Enthalpy 0.538087 Eh
Thermal correction to Gibbs Free Energy 0.455486 Eh
Sum of electronic and zero-point Energies -1099.451951 Eh
Sum of electronic and thermal Energies -1099.426002 Eh
Sum of electronic and thermal Enthalpies -1099.425058 Eh
Sum of electronic and thermal Free Energies -1099.507659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1627 4.0511 1.2167 4.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0043 -153.9672 -156.4060 -18.0267 -1.8574 -0.5304

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