GENERAL INFO

Title: 000209841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122686
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: -444.190856337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3925 -0.8097 -0.8883 1.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4337 -72.4803 -65.1935 -4.1352 -4.0976 -6.7570

JOB |

Energies

Energy Value Units
SCF Done: -444.190799531 Eh
Zero-point correction 0.226242 Eh
Thermal correction to Energy 0.237909 Eh
Thermal correction to Enthalpy 0.238853 Eh
Thermal correction to Gibbs Free Energy 0.188059 Eh
Sum of electronic and zero-point Energies -443.964558 Eh
Sum of electronic and thermal Energies -443.952890 Eh
Sum of electronic and thermal Enthalpies -443.951946 Eh
Sum of electronic and thermal Free Energies -444.002741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4130 1.0425 -0.5844 1.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3612 -76.1172 -61.8157 -4.7769 2.4153 3.2219

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