GENERAL INFO

Title: 000231703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO
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: -522.954990264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4824 2.3011 3.2737 4.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2689 -79.9274 -73.6805 4.9503 7.9185 -7.8851

JOB |

Energies

Energy Value Units
SCF Done: -522.954988294 Eh
Zero-point correction 0.295810 Eh
Thermal correction to Energy 0.311604 Eh
Thermal correction to Enthalpy 0.312548 Eh
Thermal correction to Gibbs Free Energy 0.250883 Eh
Sum of electronic and zero-point Energies -522.659178 Eh
Sum of electronic and thermal Energies -522.643385 Eh
Sum of electronic and thermal Enthalpies -522.642440 Eh
Sum of electronic and thermal Free Energies -522.704105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4584 -2.2746 3.2956 4.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2032 -79.9410 -73.9495 4.9666 -8.0772 8.1021

Report data Creative Commons License
This HTML file Creative Commons License