GENERAL INFO

Title: 000297415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29NO
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: -908.302009047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6117 -2.9501 -0.9285 4.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1245 -135.7566 -133.7264 17.6365 -1.0257 1.3577

JOB |

Energies

Energy Value Units
SCF Done: -908.301963188 Eh
Zero-point correction 0.448850 Eh
Thermal correction to Energy 0.469696 Eh
Thermal correction to Enthalpy 0.470640 Eh
Thermal correction to Gibbs Free Energy 0.396886 Eh
Sum of electronic and zero-point Energies -907.853113 Eh
Sum of electronic and thermal Energies -907.832267 Eh
Sum of electronic and thermal Enthalpies -907.831323 Eh
Sum of electronic and thermal Free Energies -907.905078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6280 2.9859 0.7520 4.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3363 -135.4314 -133.8741 -18.1473 1.8888 1.6293

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