GENERAL INFO

Title: 000139194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -498.295254255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3739 0.0001 -0.0001 2.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9614 -62.2070 -77.3657 -0.0001 0.0001 1.0335

JOB |

Energies

Energy Value Units
SCF Done: -498.295254190 Eh
Zero-point correction 0.221317 Eh
Thermal correction to Energy 0.233002 Eh
Thermal correction to Enthalpy 0.233946 Eh
Thermal correction to Gibbs Free Energy 0.184605 Eh
Sum of electronic and zero-point Energies -498.073937 Eh
Sum of electronic and thermal Energies -498.062252 Eh
Sum of electronic and thermal Enthalpies -498.061308 Eh
Sum of electronic and thermal Free Energies -498.110649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3739 0.0000 -0.0001 2.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9570 -62.2060 -77.3668 -0.0002 -0.0002 -1.0260

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