GENERAL INFO

Title: 000288947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO
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: -444.361454498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1155 1.3684 1.8736 2.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2482 -63.1107 -64.6156 4.5838 1.5755 -1.2185

JOB |

Energies

Energy Value Units
SCF Done: -444.361495795 Eh
Zero-point correction 0.237997 Eh
Thermal correction to Energy 0.250267 Eh
Thermal correction to Enthalpy 0.251212 Eh
Thermal correction to Gibbs Free Energy 0.200515 Eh
Sum of electronic and zero-point Energies -444.123498 Eh
Sum of electronic and thermal Energies -444.111228 Eh
Sum of electronic and thermal Enthalpies -444.110284 Eh
Sum of electronic and thermal Free Energies -444.160981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0432 1.0630 2.0651 2.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2758 -62.9717 -65.0895 4.2330 2.5667 -0.8812

Report data Creative Commons License
This HTML file Creative Commons License