GENERAL INFO

Title: 000295965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21NO
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: -484.842808499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6903 1.5226 -0.5501 1.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9988 -75.7034 -71.4987 1.6709 -0.2752 -0.5687

JOB |

Energies

Energy Value Units
SCF Done: -484.842752482 Eh
Zero-point correction 0.288543 Eh
Thermal correction to Energy 0.303342 Eh
Thermal correction to Enthalpy 0.304286 Eh
Thermal correction to Gibbs Free Energy 0.248044 Eh
Sum of electronic and zero-point Energies -484.554210 Eh
Sum of electronic and thermal Energies -484.539410 Eh
Sum of electronic and thermal Enthalpies -484.538466 Eh
Sum of electronic and thermal Free Energies -484.594708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8135 -1.4066 -0.6737 1.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8459 -75.8768 -71.4170 0.8301 0.2490 0.1355

Report data Creative Commons License
This HTML file Creative Commons License