GENERAL INFO

Title: 000045719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -449.348390585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0895 -0.3070 -0.1597 3.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6024 -59.8749 -61.5995 -0.7811 0.4181 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -449.348392219 Eh
Zero-point correction 0.328489 Eh
Thermal correction to Energy 0.343518 Eh
Thermal correction to Enthalpy 0.344462 Eh
Thermal correction to Gibbs Free Energy 0.286885 Eh
Sum of electronic and zero-point Energies -449.019903 Eh
Sum of electronic and thermal Energies -449.004875 Eh
Sum of electronic and thermal Enthalpies -449.003931 Eh
Sum of electronic and thermal Free Energies -449.061507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0816 0.3821 0.0405 3.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5554 -59.9212 -61.6045 0.5454 -0.2679 -0.1179

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