GENERAL INFO

Title: 000048466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30319
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: -842.731983695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0125 -1.1996 -0.1042 1.2042

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3827 -114.4448 -119.5802 7.7040 0.6037 0.4240

JOB |

Energies

Energy Value Units
SCF Done: -842.731869393 Eh
Zero-point correction 0.338611 Eh
Thermal correction to Energy 0.358588 Eh
Thermal correction to Enthalpy 0.359533 Eh
Thermal correction to Gibbs Free Energy 0.290193 Eh
Sum of electronic and zero-point Energies -842.393258 Eh
Sum of electronic and thermal Energies -842.373281 Eh
Sum of electronic and thermal Enthalpies -842.372337 Eh
Sum of electronic and thermal Free Energies -842.441677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1297 -1.1956 0.0578 1.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7192 -116.2645 -119.4626 -6.8023 1.3699 -0.8205

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