GENERAL INFO

Title: 000045230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1059.74595371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5203 3.8924 0.3533 3.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0803 -150.3707 -147.4666 12.8874 -1.0398 1.9030

JOB |

Energies

Energy Value Units
SCF Done: -1059.74596084 Eh
Zero-point correction 0.474763 Eh
Thermal correction to Energy 0.499852 Eh
Thermal correction to Enthalpy 0.500796 Eh
Thermal correction to Gibbs Free Energy 0.416712 Eh
Sum of electronic and zero-point Energies -1059.271198 Eh
Sum of electronic and thermal Energies -1059.246109 Eh
Sum of electronic and thermal Enthalpies -1059.245165 Eh
Sum of electronic and thermal Free Energies -1059.329249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6274 3.8768 -0.3526 3.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3441 -151.8737 -147.4724 -12.1887 -1.3399 -1.5475

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