GENERAL INFO

Title: 000135023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 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: -1060.94100574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2821 0.5565 0.9967 1.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1017 -152.7407 -146.1554 13.9736 4.8632 -4.3711

JOB |

Energies

Energy Value Units
SCF Done: -1060.94102755 Eh
Zero-point correction 0.493009 Eh
Thermal correction to Energy 0.520892 Eh
Thermal correction to Enthalpy 0.521837 Eh
Thermal correction to Gibbs Free Energy 0.434160 Eh
Sum of electronic and zero-point Energies -1060.448018 Eh
Sum of electronic and thermal Energies -1060.420135 Eh
Sum of electronic and thermal Enthalpies -1060.419191 Eh
Sum of electronic and thermal Free Energies -1060.506867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2702 -0.5696 -1.0045 1.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3556 -153.2121 -146.1927 -13.2825 -4.8320 -4.5616

Report data Creative Commons License
This HTML file Creative Commons License