GENERAL INFO

Title: 000244441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H27NO
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: -640.692239309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6235 0.6474 -2.6301 4.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7130 -92.9666 -95.1195 -5.1394 17.3588 2.9126

JOB |

Energies

Energy Value Units
SCF Done: -640.692154193 Eh
Zero-point correction 0.379481 Eh
Thermal correction to Energy 0.398505 Eh
Thermal correction to Enthalpy 0.399449 Eh
Thermal correction to Gibbs Free Energy 0.328274 Eh
Sum of electronic and zero-point Energies -640.312673 Eh
Sum of electronic and thermal Energies -640.293649 Eh
Sum of electronic and thermal Enthalpies -640.292705 Eh
Sum of electronic and thermal Free Energies -640.363880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5966 0.9364 -2.5795 4.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9368 -90.8966 -97.7373 5.4430 -18.1137 -0.0344

Report data Creative Commons License
This HTML file Creative Commons License