GENERAL INFO

Title: 000254196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N
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: -600.001296262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0560 -1.3385 -0.1059 2.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3380 -86.9454 -93.3561 0.1707 -3.6125 3.6252

JOB |

Energies

Energy Value Units
SCF Done: -600.001278661 Eh
Zero-point correction 0.318926 Eh
Thermal correction to Energy 0.333290 Eh
Thermal correction to Enthalpy 0.334234 Eh
Thermal correction to Gibbs Free Energy 0.277055 Eh
Sum of electronic and zero-point Energies -599.682353 Eh
Sum of electronic and thermal Energies -599.667989 Eh
Sum of electronic and thermal Enthalpies -599.667044 Eh
Sum of electronic and thermal Free Energies -599.724224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0626 1.2568 -0.4429 2.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8954 -85.3831 -94.8422 1.2525 3.3510 0.5007

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