GENERAL INFO

Title: 000093365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 N 1 O 1
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: -910.641688219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1708 0.6794 0.3609 1.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4476 -141.0641 -128.9034 -10.0093 -4.0382 -0.1283

JOB |

Energies

Energy Value Units
SCF Done: -910.641712596 Eh
Zero-point correction 0.486089 Eh
Thermal correction to Energy 0.509772 Eh
Thermal correction to Enthalpy 0.510716 Eh
Thermal correction to Gibbs Free Energy 0.432964 Eh
Sum of electronic and zero-point Energies -910.155624 Eh
Sum of electronic and thermal Energies -910.131940 Eh
Sum of electronic and thermal Enthalpies -910.130996 Eh
Sum of electronic and thermal Free Energies -910.208748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1609 0.7648 -0.1800 1.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9610 -140.7510 -129.4679 10.5265 -1.5147 -2.7368

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