GENERAL INFO

Title: 000298700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO
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: -945.113351087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7841 0.0757 0.0382 1.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6533 -131.4156 -143.6096 -8.5141 -1.5376 -0.8169

JOB |

Energies

Energy Value Units
SCF Done: -945.113335644 Eh
Zero-point correction 0.424907 Eh
Thermal correction to Energy 0.449058 Eh
Thermal correction to Enthalpy 0.450002 Eh
Thermal correction to Gibbs Free Energy 0.366383 Eh
Sum of electronic and zero-point Energies -944.688429 Eh
Sum of electronic and thermal Energies -944.664278 Eh
Sum of electronic and thermal Enthalpies -944.663334 Eh
Sum of electronic and thermal Free Energies -944.746952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7855 -0.0490 0.0261 1.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1380 -132.2522 -143.0707 -8.2052 0.3561 2.6230

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