GENERAL INFO

Title: 000033597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 O 3
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: -1057.35170406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2972 0.8481 -2.5674 3.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6682 -137.8075 -144.1032 -9.0134 5.2472 -0.5972

JOB |

Energies

Energy Value Units
SCF Done: -1057.35174904 Eh
Zero-point correction 0.434479 Eh
Thermal correction to Energy 0.456455 Eh
Thermal correction to Enthalpy 0.457400 Eh
Thermal correction to Gibbs Free Energy 0.380418 Eh
Sum of electronic and zero-point Energies -1056.917270 Eh
Sum of electronic and thermal Energies -1056.895294 Eh
Sum of electronic and thermal Enthalpies -1056.894350 Eh
Sum of electronic and thermal Free Energies -1056.971331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4856 -1.0292 -2.3141 3.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8571 -139.4884 -144.2569 -9.7327 -3.7499 -1.1812

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