GENERAL INFO

Title: 000231570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2
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: -462.601078780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2010 0.1306 -0.1542 0.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0679 -65.2037 -72.0303 0.0184 -0.4807 -2.9341

JOB |

Energies

Energy Value Units
SCF Done: -462.601075319 Eh
Zero-point correction 0.262977 Eh
Thermal correction to Energy 0.273371 Eh
Thermal correction to Enthalpy 0.274315 Eh
Thermal correction to Gibbs Free Energy 0.228039 Eh
Sum of electronic and zero-point Energies -462.338099 Eh
Sum of electronic and thermal Energies -462.327704 Eh
Sum of electronic and thermal Enthalpies -462.326760 Eh
Sum of electronic and thermal Free Energies -462.373036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2035 -0.1304 -0.1511 0.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0612 -65.0912 -72.1405 0.0551 0.5049 2.7993

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