GENERAL INFO

Title: 000048430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -842.737009878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8917 0.9957 -1.2269 1.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5355 -118.8239 -106.8669 -0.9063 -0.4507 -1.0693

JOB |

Energies

Energy Value Units
SCF Done: -842.736977571 Eh
Zero-point correction 0.337468 Eh
Thermal correction to Energy 0.357603 Eh
Thermal correction to Enthalpy 0.358547 Eh
Thermal correction to Gibbs Free Energy 0.289484 Eh
Sum of electronic and zero-point Energies -842.399509 Eh
Sum of electronic and thermal Energies -842.379375 Eh
Sum of electronic and thermal Enthalpies -842.378431 Eh
Sum of electronic and thermal Free Energies -842.447494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8670 -1.2052 1.0446 1.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5835 -118.2041 -107.6929 0.8894 0.4258 -2.9708

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