GENERAL INFO

Title: 000022438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 2
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: -557.536995247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6857 -4.8544 -0.4878 5.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5657 -76.3367 -74.2845 -13.3926 -1.1783 -1.1739

JOB |

Energies

Energy Value Units
SCF Done: -557.537006310 Eh
Zero-point correction 0.247514 Eh
Thermal correction to Energy 0.261489 Eh
Thermal correction to Enthalpy 0.262433 Eh
Thermal correction to Gibbs Free Energy 0.205104 Eh
Sum of electronic and zero-point Energies -557.289492 Eh
Sum of electronic and thermal Energies -557.275517 Eh
Sum of electronic and thermal Enthalpies -557.274573 Eh
Sum of electronic and thermal Free Energies -557.331903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5945 4.8874 0.4650 5.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4906 -76.9865 -74.2555 14.1552 1.1321 -1.0623

Report data Creative Commons License
This HTML file Creative Commons License