GENERAL INFO

Title: 000210602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N
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: -444.188687342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1032 0.7287 -0.7902 1.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2971 -62.8784 -69.7946 -2.8100 2.1579 2.3713

JOB |

Energies

Energy Value Units
SCF Done: -444.188704592 Eh
Zero-point correction 0.225192 Eh
Thermal correction to Energy 0.237183 Eh
Thermal correction to Enthalpy 0.238128 Eh
Thermal correction to Gibbs Free Energy 0.186924 Eh
Sum of electronic and zero-point Energies -443.963513 Eh
Sum of electronic and thermal Energies -443.951521 Eh
Sum of electronic and thermal Enthalpies -443.950577 Eh
Sum of electronic and thermal Free Energies -444.001781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1001 -0.6004 -0.8955 1.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6405 -62.4654 -70.1981 -2.3721 -2.5055 -1.3771

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