GENERAL INFO

Title: 000136116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -462.568011193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0022 0.0031 0.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8183 -65.9592 -65.9603 0.0030 0.0017 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -462.568009166 Eh
Zero-point correction 0.263178 Eh
Thermal correction to Energy 0.273215 Eh
Thermal correction to Enthalpy 0.274160 Eh
Thermal correction to Gibbs Free Energy 0.229240 Eh
Sum of electronic and zero-point Energies -462.304831 Eh
Sum of electronic and thermal Energies -462.294794 Eh
Sum of electronic and thermal Enthalpies -462.293850 Eh
Sum of electronic and thermal Free Energies -462.338770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0020 0.0041 0.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8182 -65.9626 -65.9569 0.0011 -0.0001 -0.0010

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