GENERAL INFO

Title: 000144047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77495
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: -444.195272519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0230 -1.0066 0.9583 1.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4131 -63.1419 -69.5889 -5.7686 3.3758 0.3959

JOB |

Energies

Energy Value Units
SCF Done: -444.195291076 Eh
Zero-point correction 0.226157 Eh
Thermal correction to Energy 0.238104 Eh
Thermal correction to Enthalpy 0.239048 Eh
Thermal correction to Gibbs Free Energy 0.186732 Eh
Sum of electronic and zero-point Energies -443.969134 Eh
Sum of electronic and thermal Energies -443.957187 Eh
Sum of electronic and thermal Enthalpies -443.956243 Eh
Sum of electronic and thermal Free Energies -444.008559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0368 -1.0919 0.8592 1.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2537 -63.4961 -69.5407 -5.9669 2.7825 1.0996

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