GENERAL INFO

Title: 000048464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30336
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: -842.735194832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0891 0.3225 -0.7029 2.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5722 -118.5466 -114.0612 1.4257 5.0937 0.0714

JOB |

Energies

Energy Value Units
SCF Done: -842.735190352 Eh
Zero-point correction 0.338551 Eh
Thermal correction to Energy 0.358605 Eh
Thermal correction to Enthalpy 0.359549 Eh
Thermal correction to Gibbs Free Energy 0.289249 Eh
Sum of electronic and zero-point Energies -842.396640 Eh
Sum of electronic and thermal Energies -842.376586 Eh
Sum of electronic and thermal Enthalpies -842.375641 Eh
Sum of electronic and thermal Free Energies -842.445941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0538 -0.2617 -0.8239 2.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2084 -118.5464 -113.9330 2.1800 -4.6376 -0.7811

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