GENERAL INFO

Title: 000046583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -766.699309930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6934 -1.4029 -1.6636 9.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.0778 -94.0582 -92.4399 -2.7591 -3.2119 1.6116

JOB |

Energies

Energy Value Units
SCF Done: -766.699301845 Eh
Zero-point correction 0.324578 Eh
Thermal correction to Energy 0.343571 Eh
Thermal correction to Enthalpy 0.344516 Eh
Thermal correction to Gibbs Free Energy 0.275317 Eh
Sum of electronic and zero-point Energies -766.374724 Eh
Sum of electronic and thermal Energies -766.355730 Eh
Sum of electronic and thermal Enthalpies -766.354786 Eh
Sum of electronic and thermal Free Energies -766.423985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8749 2.2166 -0.6382 10.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.4823 -90.4420 -94.7876 7.4812 4.5075 0.7076

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