GENERAL INFO

Title: 000219334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO
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: -520.483853318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6771 -0.8249 0.1540 1.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2229 -70.4906 -73.3829 2.0937 -1.1338 -1.1986

JOB |

Energies

Energy Value Units
SCF Done: -520.483873972 Eh
Zero-point correction 0.251997 Eh
Thermal correction to Energy 0.264303 Eh
Thermal correction to Enthalpy 0.265247 Eh
Thermal correction to Gibbs Free Energy 0.215280 Eh
Sum of electronic and zero-point Energies -520.231877 Eh
Sum of electronic and thermal Energies -520.219571 Eh
Sum of electronic and thermal Enthalpies -520.218627 Eh
Sum of electronic and thermal Free Energies -520.268594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7058 -0.8113 0.0772 1.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0250 -70.4269 -73.5805 2.3142 -0.9932 -0.8983

Report data Creative Commons License
This HTML file Creative Commons License