GENERAL INFO

Title: 000263108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167905
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: -561.939289761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5005 -0.8508 0.1157 0.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3288 -82.9023 -87.9516 1.5172 -1.7776 1.1994

JOB |

Energies

Energy Value Units
SCF Done: -561.939290449 Eh
Zero-point correction 0.307168 Eh
Thermal correction to Energy 0.323524 Eh
Thermal correction to Enthalpy 0.324468 Eh
Thermal correction to Gibbs Free Energy 0.264612 Eh
Sum of electronic and zero-point Energies -561.632122 Eh
Sum of electronic and thermal Energies -561.615767 Eh
Sum of electronic and thermal Enthalpies -561.614822 Eh
Sum of electronic and thermal Free Energies -561.674679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6149 -0.7404 -0.2464 0.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0498 -82.9436 -88.2788 -0.8814 -1.7868 -0.5373

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