GENERAL INFO

Title: 000052539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -620.765841636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2171 0.2047 0.2572 0.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1465 -93.1580 -98.6876 -5.5994 1.3649 0.7749

JOB |

Energies

Energy Value Units
SCF Done: -620.765826497 Eh
Zero-point correction 0.390580 Eh
Thermal correction to Energy 0.410347 Eh
Thermal correction to Enthalpy 0.411291 Eh
Thermal correction to Gibbs Free Energy 0.339709 Eh
Sum of electronic and zero-point Energies -620.375247 Eh
Sum of electronic and thermal Energies -620.355480 Eh
Sum of electronic and thermal Enthalpies -620.354536 Eh
Sum of electronic and thermal Free Energies -620.426118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2057 0.2176 0.2559 0.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9717 -93.4260 -98.6524 -5.6945 1.5399 0.4969

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