GENERAL INFO

Title: 000096898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63911
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: -842.738950955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2610 -0.0111 -0.2463 1.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2160 -119.0823 -118.5928 0.0033 2.6785 0.1950

JOB |

Energies

Energy Value Units
SCF Done: -842.738911440 Eh
Zero-point correction 0.339295 Eh
Thermal correction to Energy 0.359500 Eh
Thermal correction to Enthalpy 0.360444 Eh
Thermal correction to Gibbs Free Energy 0.285543 Eh
Sum of electronic and zero-point Energies -842.399617 Eh
Sum of electronic and thermal Energies -842.379412 Eh
Sum of electronic and thermal Enthalpies -842.378467 Eh
Sum of electronic and thermal Free Energies -842.453369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2533 -0.2829 0.0152 1.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6731 -118.7725 -119.0681 2.6120 -0.1068 -0.2186

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