GENERAL INFO

Title: 000048513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1061.30695664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3107 -1.4374 -0.9395 14.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7638 -120.3475 -132.1848 14.2978 7.8718 0.8784

JOB |

Energies

Energy Value Units
SCF Done: -1061.30686975 Eh
Zero-point correction 0.509296 Eh
Thermal correction to Energy 0.536822 Eh
Thermal correction to Enthalpy 0.537766 Eh
Thermal correction to Gibbs Free Energy 0.450269 Eh
Sum of electronic and zero-point Energies -1060.797574 Eh
Sum of electronic and thermal Energies -1060.770048 Eh
Sum of electronic and thermal Enthalpies -1060.769104 Eh
Sum of electronic and thermal Free Energies -1060.856601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2458 -1.1228 0.1413 13.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5538 -123.8414 -130.3593 -11.7898 0.2158 4.3238

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