GENERAL INFO

Title: 000059483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 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: -616.371639738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5039 0.5485 0.3126 9.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.0297 -72.4458 -86.9348 0.8271 -1.0168 0.9814

JOB |

Energies

Energy Value Units
SCF Done: -616.371629960 Eh
Zero-point correction 0.313649 Eh
Thermal correction to Energy 0.331017 Eh
Thermal correction to Enthalpy 0.331962 Eh
Thermal correction to Gibbs Free Energy 0.268288 Eh
Sum of electronic and zero-point Energies -616.057981 Eh
Sum of electronic and thermal Energies -616.040613 Eh
Sum of electronic and thermal Enthalpies -616.039668 Eh
Sum of electronic and thermal Free Energies -616.103341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8442 -0.4091 0.0472 8.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6299 -72.3297 -87.0191 1.8336 0.0379 0.1642

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