GENERAL INFO

Title: 000090741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60495
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: -444.193705293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3663 -0.6947 -0.1830 1.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6232 -67.1148 -68.6271 0.9475 -0.3209 -2.8743

JOB |

Energies

Energy Value Units
SCF Done: -444.193637792 Eh
Zero-point correction 0.225648 Eh
Thermal correction to Energy 0.237097 Eh
Thermal correction to Enthalpy 0.238041 Eh
Thermal correction to Gibbs Free Energy 0.188653 Eh
Sum of electronic and zero-point Energies -443.967990 Eh
Sum of electronic and thermal Energies -443.956541 Eh
Sum of electronic and thermal Enthalpies -443.955596 Eh
Sum of electronic and thermal Free Energies -444.004985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4027 0.6419 -0.0776 1.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1634 -67.8852 -67.7652 1.4449 0.2371 3.0072

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