GENERAL INFO

Title: 000219541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128811
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: -444.201981767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8258 -1.3151 0.4106 1.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4442 -64.0172 -69.6594 -0.4512 -2.9503 0.5783

JOB |

Energies

Energy Value Units
SCF Done: -444.201997214 Eh
Zero-point correction 0.224713 Eh
Thermal correction to Energy 0.235889 Eh
Thermal correction to Enthalpy 0.236833 Eh
Thermal correction to Gibbs Free Energy 0.186413 Eh
Sum of electronic and zero-point Energies -443.977284 Eh
Sum of electronic and thermal Energies -443.966109 Eh
Sum of electronic and thermal Enthalpies -443.965164 Eh
Sum of electronic and thermal Free Energies -444.015584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8649 -1.2080 -0.6104 1.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2094 -63.8913 -69.7508 0.8284 -2.8667 0.2609

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