GENERAL INFO

Title: 000111165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -447.775711161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9920 0.3413 0.0060 1.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1517 -71.2511 -70.2496 0.2442 1.6630 -0.8437

JOB |

Energies

Energy Value Units
SCF Done: -447.775652575 Eh
Zero-point correction 0.293799 Eh
Thermal correction to Energy 0.306738 Eh
Thermal correction to Enthalpy 0.307682 Eh
Thermal correction to Gibbs Free Energy 0.253312 Eh
Sum of electronic and zero-point Energies -447.481854 Eh
Sum of electronic and thermal Energies -447.468914 Eh
Sum of electronic and thermal Enthalpies -447.467970 Eh
Sum of electronic and thermal Free Energies -447.522341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9994 -0.3192 -0.0216 1.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2535 -71.4494 -70.0997 0.5338 -1.6148 0.6514

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