GENERAL INFO

Title: 000045785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -787.724081348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0561 1.3929 0.6771 11.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7299 -70.7668 -92.8931 -5.4890 -5.8370 -4.2625

JOB |

Energies

Energy Value Units
SCF Done: -787.724078437 Eh
Zero-point correction 0.335419 Eh
Thermal correction to Energy 0.354391 Eh
Thermal correction to Enthalpy 0.355335 Eh
Thermal correction to Gibbs Free Energy 0.288779 Eh
Sum of electronic and zero-point Energies -787.388659 Eh
Sum of electronic and thermal Energies -787.369688 Eh
Sum of electronic and thermal Enthalpies -787.368744 Eh
Sum of electronic and thermal Free Energies -787.435299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0033 -0.7376 0.6555 10.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4511 -70.2590 -93.5911 -3.0630 6.3782 0.5017

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