GENERAL INFO

Title: 000046805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 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: -619.970280191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2432 -0.2503 -0.3740 13.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7351 -84.8120 -85.7914 -2.1079 5.0052 0.8201

JOB |

Energies

Energy Value Units
SCF Done: -619.970197661 Eh
Zero-point correction 0.388510 Eh
Thermal correction to Energy 0.404537 Eh
Thermal correction to Enthalpy 0.405481 Eh
Thermal correction to Gibbs Free Energy 0.345158 Eh
Sum of electronic and zero-point Energies -619.581688 Eh
Sum of electronic and thermal Energies -619.565660 Eh
Sum of electronic and thermal Enthalpies -619.564716 Eh
Sum of electronic and thermal Free Energies -619.625039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6954 -0.1010 0.0880 12.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4419 -85.1539 -85.7363 -3.1657 2.2093 1.0714

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