GENERAL INFO

Title: 000144046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 1
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: -604.757669241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1602 0.8221 0.3957 0.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0557 -99.2408 -96.8849 -0.6742 -0.5128 -0.4237

JOB |

Energies

Energy Value Units
SCF Done: -604.757718028 Eh
Zero-point correction 0.402785 Eh
Thermal correction to Energy 0.421337 Eh
Thermal correction to Enthalpy 0.422281 Eh
Thermal correction to Gibbs Free Energy 0.358893 Eh
Sum of electronic and zero-point Energies -604.354933 Eh
Sum of electronic and thermal Energies -604.336381 Eh
Sum of electronic and thermal Enthalpies -604.335437 Eh
Sum of electronic and thermal Free Energies -604.398825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1547 0.9043 0.1297 0.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0508 -99.2623 -96.8562 -0.7823 -0.2786 0.2918

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