GENERAL INFO

Title: 000005579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -460.596730206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2651 -2.3869 -0.0055 4.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1408 -47.7151 -64.7422 -2.6139 -0.0222 0.0612

JOB |

Energies

Energy Value Units
SCF Done: -460.596730236 Eh
Zero-point correction 0.228869 Eh
Thermal correction to Energy 0.240194 Eh
Thermal correction to Enthalpy 0.241139 Eh
Thermal correction to Gibbs Free Energy 0.192785 Eh
Sum of electronic and zero-point Energies -460.367861 Eh
Sum of electronic and thermal Energies -460.356536 Eh
Sum of electronic and thermal Enthalpies -460.355592 Eh
Sum of electronic and thermal Free Energies -460.403945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6924 -2.1722 0.0003 4.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9338 -48.0739 -64.7427 -2.7029 0.0010 -0.0003

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