GENERAL INFO

Title: 000178391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 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: -984.540806544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1042 -0.1774 0.5526 1.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3525 -135.5768 -140.9820 -12.7633 -1.4375 -0.2238

JOB |

Energies

Energy Value Units
SCF Done: -984.540792376 Eh
Zero-point correction 0.469347 Eh
Thermal correction to Energy 0.493763 Eh
Thermal correction to Enthalpy 0.494708 Eh
Thermal correction to Gibbs Free Energy 0.412126 Eh
Sum of electronic and zero-point Energies -984.071445 Eh
Sum of electronic and thermal Energies -984.047029 Eh
Sum of electronic and thermal Enthalpies -984.046085 Eh
Sum of electronic and thermal Free Energies -984.128666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1158 0.1274 0.5430 1.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1893 -137.0328 -141.0274 -13.2918 1.8387 0.1547

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