GENERAL INFO

Title: 000169383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102835
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: -444.133799845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1072 -2.3737 2.4354 4.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9647 -66.7119 -68.9286 5.5182 -8.5348 3.9805

JOB |

Energies

Energy Value Units
SCF Done: -444.133761882 Eh
Zero-point correction 0.221167 Eh
Thermal correction to Energy 0.234556 Eh
Thermal correction to Enthalpy 0.235500 Eh
Thermal correction to Gibbs Free Energy 0.179083 Eh
Sum of electronic and zero-point Energies -443.912595 Eh
Sum of electronic and thermal Energies -443.899206 Eh
Sum of electronic and thermal Enthalpies -443.898262 Eh
Sum of electronic and thermal Free Energies -443.954679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0455 -2.6237 2.2512 4.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8077 -68.6061 -67.2967 7.8894 -6.3988 4.2274

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