GENERAL INFO

Title: 000074412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42180
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: -444.165920516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6578 -1.1557 -2.2660 4.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7796 -65.2311 -67.5045 -4.1322 -8.3357 -0.6197

JOB |

Energies

Energy Value Units
SCF Done: -444.165847947 Eh
Zero-point correction 0.222874 Eh
Thermal correction to Energy 0.235276 Eh
Thermal correction to Enthalpy 0.236221 Eh
Thermal correction to Gibbs Free Energy 0.184560 Eh
Sum of electronic and zero-point Energies -443.942974 Eh
Sum of electronic and thermal Energies -443.930572 Eh
Sum of electronic and thermal Enthalpies -443.929627 Eh
Sum of electronic and thermal Free Energies -443.981288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6572 1.2093 -2.2378 4.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5004 -64.4053 -68.5255 -3.6226 8.9661 0.4489

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