GENERAL INFO

Title: 000283066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO
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: -984.411618795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2402 2.3670 1.4781 4.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0184 -135.5407 -141.4841 7.7101 9.0082 -4.7840

JOB |

Energies

Energy Value Units
SCF Done: -984.411486744 Eh
Zero-point correction 0.463304 Eh
Thermal correction to Energy 0.483766 Eh
Thermal correction to Enthalpy 0.484710 Eh
Thermal correction to Gibbs Free Energy 0.413128 Eh
Sum of electronic and zero-point Energies -983.948183 Eh
Sum of electronic and thermal Energies -983.927721 Eh
Sum of electronic and thermal Enthalpies -983.926777 Eh
Sum of electronic and thermal Free Energies -983.998359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2446 2.3755 1.4553 4.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6712 -135.6919 -141.3676 8.3005 8.1153 -4.3918

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