GENERAL INFO

Title: 000022089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 O 2
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: -982.202743758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6186 -0.3213 0.2364 1.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6430 -129.3108 -129.0616 2.3065 -0.2360 2.4449

JOB |

Energies

Energy Value Units
SCF Done: -982.202802324 Eh
Zero-point correction 0.424203 Eh
Thermal correction to Energy 0.447982 Eh
Thermal correction to Enthalpy 0.448927 Eh
Thermal correction to Gibbs Free Energy 0.370981 Eh
Sum of electronic and zero-point Energies -981.778599 Eh
Sum of electronic and thermal Energies -981.754820 Eh
Sum of electronic and thermal Enthalpies -981.753876 Eh
Sum of electronic and thermal Free Energies -981.831821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5800 -0.4615 0.2616 1.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4749 -129.2122 -128.8059 1.1985 -0.0198 2.3382

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