GENERAL INFO

Title: 000277616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NO
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: -562.155983931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2585 0.4742 0.1979 2.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4541 -77.6978 -83.1051 -2.1948 1.0197 1.8549

JOB |

Energies

Energy Value Units
SCF Done: -562.156044650 Eh
Zero-point correction 0.325996 Eh
Thermal correction to Energy 0.341078 Eh
Thermal correction to Enthalpy 0.342022 Eh
Thermal correction to Gibbs Free Energy 0.284202 Eh
Sum of electronic and zero-point Energies -561.830048 Eh
Sum of electronic and thermal Energies -561.814967 Eh
Sum of electronic and thermal Enthalpies -561.814023 Eh
Sum of electronic and thermal Free Energies -561.871843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2525 -0.4033 -0.3581 2.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0520 -78.7599 -81.9448 2.1968 -0.2401 2.8449

Report data Creative Commons License
This HTML file Creative Commons License