GENERAL INFO

Title: 000226806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143707
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: -946.292181657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4565 0.7520 0.5157 1.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0126 -137.3158 -134.9311 4.4325 1.7816 2.9621

JOB |

Energies

Energy Value Units
SCF Done: -946.292149022 Eh
Zero-point correction 0.448726 Eh
Thermal correction to Energy 0.472092 Eh
Thermal correction to Enthalpy 0.473037 Eh
Thermal correction to Gibbs Free Energy 0.391419 Eh
Sum of electronic and zero-point Energies -945.843423 Eh
Sum of electronic and thermal Energies -945.820057 Eh
Sum of electronic and thermal Enthalpies -945.819112 Eh
Sum of electronic and thermal Free Energies -945.900730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4918 0.7545 -0.3985 1.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1490 -136.7162 -136.0675 -3.7617 1.3439 -3.2684

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