GENERAL INFO

Title: 000211339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -461.398729737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6098 -2.9791 0.7120 3.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9876 -79.5922 -64.7436 -2.5156 0.4930 1.5735

JOB |

Energies

Energy Value Units
SCF Done: -461.398854514 Eh
Zero-point correction 0.236850 Eh
Thermal correction to Energy 0.248730 Eh
Thermal correction to Enthalpy 0.249674 Eh
Thermal correction to Gibbs Free Energy 0.199210 Eh
Sum of electronic and zero-point Energies -461.162005 Eh
Sum of electronic and thermal Energies -461.150125 Eh
Sum of electronic and thermal Enthalpies -461.149181 Eh
Sum of electronic and thermal Free Energies -461.199644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6153 -2.7063 1.4326 3.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9193 -78.6482 -66.5204 -2.2945 1.0220 5.2393

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