GENERAL INFO

Title: 000226240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H37NO
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: -913.080122156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3234 0.5894 -3.7106 3.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8130 -133.3562 -149.1824 -0.5923 0.4175 7.5699

JOB |

Energies

Energy Value Units
SCF Done: -913.079806538 Eh
Zero-point correction 0.536237 Eh
Thermal correction to Energy 0.559247 Eh
Thermal correction to Enthalpy 0.560191 Eh
Thermal correction to Gibbs Free Energy 0.480920 Eh
Sum of electronic and zero-point Energies -912.543570 Eh
Sum of electronic and thermal Energies -912.520560 Eh
Sum of electronic and thermal Enthalpies -912.519616 Eh
Sum of electronic and thermal Free Energies -912.598887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3100 -1.3023 3.5256 3.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8102 -136.8471 -145.7227 0.6638 -0.2389 10.0148

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