GENERAL INFO

Title: 000261291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24N2
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: -542.265010076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2125 -0.7984 0.4405 2.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6428 -84.5954 -82.9618 0.7840 2.1462 -2.0995

JOB |

Energies

Energy Value Units
SCF Done: -542.265011072 Eh
Zero-point correction 0.333658 Eh
Thermal correction to Energy 0.351265 Eh
Thermal correction to Enthalpy 0.352210 Eh
Thermal correction to Gibbs Free Energy 0.286403 Eh
Sum of electronic and zero-point Energies -541.931353 Eh
Sum of electronic and thermal Energies -541.913746 Eh
Sum of electronic and thermal Enthalpies -541.912802 Eh
Sum of electronic and thermal Free Energies -541.978608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2179 0.7400 -0.5094 2.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3864 -84.7813 -82.9417 -0.6460 -2.0225 -2.0540

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