GENERAL INFO

Title: 000021608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14214
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: -522.946608873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8675 -1.6027 -3.3284 3.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9800 -76.5103 -77.5991 1.5757 8.3165 -2.8630

JOB |

Energies

Energy Value Units
SCF Done: -522.946552726 Eh
Zero-point correction 0.293526 Eh
Thermal correction to Energy 0.308275 Eh
Thermal correction to Enthalpy 0.309219 Eh
Thermal correction to Gibbs Free Energy 0.253405 Eh
Sum of electronic and zero-point Energies -522.653027 Eh
Sum of electronic and thermal Energies -522.638278 Eh
Sum of electronic and thermal Enthalpies -522.637334 Eh
Sum of electronic and thermal Free Energies -522.693148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7642 1.2534 -3.4989 3.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4988 -75.9408 -78.9306 0.6519 -8.4900 2.7549

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