GENERAL INFO

Title: 000233246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29NO
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: -946.292645805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3757 -0.1942 -5.3814 5.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8734 -136.6020 -147.2086 -3.8590 -1.9354 4.0332

JOB |

Energies

Energy Value Units
SCF Done: -946.292714460 Eh
Zero-point correction 0.452176 Eh
Thermal correction to Energy 0.474405 Eh
Thermal correction to Enthalpy 0.475349 Eh
Thermal correction to Gibbs Free Energy 0.401563 Eh
Sum of electronic and zero-point Energies -945.840538 Eh
Sum of electronic and thermal Energies -945.818309 Eh
Sum of electronic and thermal Enthalpies -945.817365 Eh
Sum of electronic and thermal Free Energies -945.891152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3334 0.0391 -5.3954 5.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1138 -137.4714 -147.8191 -3.2198 -2.6018 4.0403

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