GENERAL INFO

Title: 000138221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70361
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: -444.194740277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6858 -0.0151 -0.5582 1.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9411 -61.5997 -68.8591 0.3585 0.1830 0.8176

JOB |

Energies

Energy Value Units
SCF Done: -444.194713873 Eh
Zero-point correction 0.225658 Eh
Thermal correction to Energy 0.237659 Eh
Thermal correction to Enthalpy 0.238603 Eh
Thermal correction to Gibbs Free Energy 0.186437 Eh
Sum of electronic and zero-point Energies -443.969056 Eh
Sum of electronic and thermal Energies -443.957055 Eh
Sum of electronic and thermal Enthalpies -443.956111 Eh
Sum of electronic and thermal Free Energies -444.008277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6797 -0.0447 0.5748 1.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1062 -61.8401 -68.6507 -0.2909 -0.3496 1.5428

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