GENERAL INFO

Title: 000254658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N
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: -561.924341130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5002 -0.1891 -1.4492 4.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0133 -86.3483 -85.8887 1.2709 6.0862 -0.1689

JOB |

Energies

Energy Value Units
SCF Done: -561.924065437 Eh
Zero-point correction 0.309229 Eh
Thermal correction to Energy 0.324133 Eh
Thermal correction to Enthalpy 0.325077 Eh
Thermal correction to Gibbs Free Energy 0.267826 Eh
Sum of electronic and zero-point Energies -561.614836 Eh
Sum of electronic and thermal Energies -561.599933 Eh
Sum of electronic and thermal Enthalpies -561.598988 Eh
Sum of electronic and thermal Free Energies -561.656239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4848 0.0969 1.5066 4.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0092 -86.2919 -86.1118 0.2481 6.7684 0.1008

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