GENERAL INFO

Title: 000058981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 N 1 O 2
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: -715.824890457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9034 3.3612 -3.6441 5.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9665 -105.1575 -102.1521 -7.9054 12.3023 0.7158

JOB |

Energies

Energy Value Units
SCF Done: -715.824957780 Eh
Zero-point correction 0.383408 Eh
Thermal correction to Energy 0.404583 Eh
Thermal correction to Enthalpy 0.405527 Eh
Thermal correction to Gibbs Free Energy 0.328199 Eh
Sum of electronic and zero-point Energies -715.441550 Eh
Sum of electronic and thermal Energies -715.420375 Eh
Sum of electronic and thermal Enthalpies -715.419430 Eh
Sum of electronic and thermal Free Energies -715.496759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9697 2.5541 4.2344 5.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5247 -104.9261 -103.3416 5.2502 13.6657 -1.6580

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