GENERAL INFO

Title: 000048433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30372
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: -842.736721661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8494 -1.5323 -0.2003 1.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6543 -111.5686 -112.4064 -1.4344 0.3052 -6.8525

JOB |

Energies

Energy Value Units
SCF Done: -842.736632295 Eh
Zero-point correction 0.338233 Eh
Thermal correction to Energy 0.358554 Eh
Thermal correction to Enthalpy 0.359499 Eh
Thermal correction to Gibbs Free Energy 0.289365 Eh
Sum of electronic and zero-point Energies -842.398399 Eh
Sum of electronic and thermal Energies -842.378078 Eh
Sum of electronic and thermal Enthalpies -842.377134 Eh
Sum of electronic and thermal Free Energies -842.447268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7453 1.4764 -0.6132 1.7639

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4303 -108.4180 -116.0550 -2.0066 -0.2535 5.6211

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