GENERAL INFO

Title: 000212583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29NO3
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: -1096.56231745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1612 0.8269 -2.5234 3.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3433 -138.7255 -155.8903 -0.1305 -1.7648 -1.7269

JOB |

Energies

Energy Value Units
SCF Done: -1096.56223983 Eh
Zero-point correction 0.455651 Eh
Thermal correction to Energy 0.482100 Eh
Thermal correction to Enthalpy 0.483044 Eh
Thermal correction to Gibbs Free Energy 0.393864 Eh
Sum of electronic and zero-point Energies -1096.106589 Eh
Sum of electronic and thermal Energies -1096.080140 Eh
Sum of electronic and thermal Enthalpies -1096.079195 Eh
Sum of electronic and thermal Free Energies -1096.168376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3544 -0.4466 -2.4458 3.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9715 -139.1484 -155.5964 0.3123 0.8992 3.2196

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