GENERAL INFO

Title: 000047270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30452
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: -766.704940726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6591 -1.0745 -0.5029 5.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2954 -77.8548 -97.6126 -3.3069 -4.7459 0.3097

JOB |

Energies

Energy Value Units
SCF Done: -766.704977872 Eh
Zero-point correction 0.325609 Eh
Thermal correction to Energy 0.344438 Eh
Thermal correction to Enthalpy 0.345382 Eh
Thermal correction to Gibbs Free Energy 0.278799 Eh
Sum of electronic and zero-point Energies -766.379369 Eh
Sum of electronic and thermal Energies -766.360540 Eh
Sum of electronic and thermal Enthalpies -766.359595 Eh
Sum of electronic and thermal Free Energies -766.426179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1221 1.2227 0.0703 5.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3189 -76.6834 -97.9465 -8.2742 -0.1076 0.0665

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