GENERAL INFO

Title: 000182916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113661
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: -982.196792792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3928 -0.9469 -1.1031 2.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8064 -137.6879 -141.0332 -1.8715 2.8198 4.4685

JOB |

Energies

Energy Value Units
SCF Done: -982.196740912 Eh
Zero-point correction 0.424870 Eh
Thermal correction to Energy 0.448800 Eh
Thermal correction to Enthalpy 0.449744 Eh
Thermal correction to Gibbs Free Energy 0.366118 Eh
Sum of electronic and zero-point Energies -981.771871 Eh
Sum of electronic and thermal Energies -981.747941 Eh
Sum of electronic and thermal Enthalpies -981.746997 Eh
Sum of electronic and thermal Free Energies -981.830623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3961 -1.4377 -0.1933 2.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9692 -135.6410 -143.2224 -1.3065 1.8565 3.0431

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