GENERAL INFO

Title: 000236993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO
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: -483.669056799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1339 -1.1625 1.0703 3.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9671 -68.4539 -67.1324 -3.2430 4.8048 -0.5068

JOB |

Energies

Energy Value Units
SCF Done: -483.669100060 Eh
Zero-point correction 0.270985 Eh
Thermal correction to Energy 0.283471 Eh
Thermal correction to Enthalpy 0.284415 Eh
Thermal correction to Gibbs Free Energy 0.232912 Eh
Sum of electronic and zero-point Energies -483.398115 Eh
Sum of electronic and thermal Energies -483.385629 Eh
Sum of electronic and thermal Enthalpies -483.384685 Eh
Sum of electronic and thermal Free Energies -483.436188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1323 -1.1772 1.0594 3.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5497 -68.7339 -66.7504 -3.3457 4.3417 -0.3935

Report data Creative Commons License
This HTML file Creative Commons License