GENERAL INFO

Title: 000079333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -444.209694437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8493 -1.6748 0.0604 1.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8581 -59.2251 -71.9866 5.9797 -3.8429 1.7449

JOB |

Energies

Energy Value Units
SCF Done: -444.209670285 Eh
Zero-point correction 0.226229 Eh
Thermal correction to Energy 0.238041 Eh
Thermal correction to Enthalpy 0.238985 Eh
Thermal correction to Gibbs Free Energy 0.187850 Eh
Sum of electronic and zero-point Energies -443.983441 Eh
Sum of electronic and thermal Energies -443.971630 Eh
Sum of electronic and thermal Enthalpies -443.970686 Eh
Sum of electronic and thermal Free Energies -444.021820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8813 -1.6525 -0.1522 1.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3977 -59.4775 -72.1207 -5.9350 -4.1793 -1.1568

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