GENERAL INFO

Title: 000258783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N
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: -525.050457462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7163 -0.2329 -0.9853 1.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6894 -82.0968 -83.6972 -0.8891 -1.0784 0.6823

JOB |

Energies

Energy Value Units
SCF Done: -525.050490779 Eh
Zero-point correction 0.326394 Eh
Thermal correction to Energy 0.341566 Eh
Thermal correction to Enthalpy 0.342510 Eh
Thermal correction to Gibbs Free Energy 0.282035 Eh
Sum of electronic and zero-point Energies -524.724097 Eh
Sum of electronic and thermal Energies -524.708925 Eh
Sum of electronic and thermal Enthalpies -524.707980 Eh
Sum of electronic and thermal Free Energies -524.768456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7260 -0.4017 -0.9225 1.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4987 -82.1006 -83.8559 -0.8889 -1.0551 0.3914

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