GENERAL INFO

Title: 000101046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 1 O 1
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: -522.947507890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3454 -1.0002 3.5076 3.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7923 -77.2997 -80.4670 0.6382 -3.8090 1.9405

JOB |

Energies

Energy Value Units
SCF Done: -522.947437673 Eh
Zero-point correction 0.295283 Eh
Thermal correction to Energy 0.311084 Eh
Thermal correction to Enthalpy 0.312028 Eh
Thermal correction to Gibbs Free Energy 0.250835 Eh
Sum of electronic and zero-point Energies -522.652155 Eh
Sum of electronic and thermal Energies -522.636354 Eh
Sum of electronic and thermal Enthalpies -522.635409 Eh
Sum of electronic and thermal Free Energies -522.696603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5283 0.4797 -3.5936 3.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6161 -76.7027 -80.8044 0.7221 3.4792 1.7081

Report data Creative Commons License
This HTML file Creative Commons License