GENERAL INFO

Title: 000193714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -499.452980161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0234 -0.8345 -0.4462 2.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6456 -68.9784 -72.9293 -0.8152 -1.2319 -0.3747

JOB |

Energies

Energy Value Units
SCF Done: -499.452996104 Eh
Zero-point correction 0.241758 Eh
Thermal correction to Energy 0.254827 Eh
Thermal correction to Enthalpy 0.255771 Eh
Thermal correction to Gibbs Free Energy 0.201390 Eh
Sum of electronic and zero-point Energies -499.211238 Eh
Sum of electronic and thermal Energies -499.198170 Eh
Sum of electronic and thermal Enthalpies -499.197225 Eh
Sum of electronic and thermal Free Energies -499.251606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0255 0.7953 -0.5039 2.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7378 -68.9919 -72.8899 -0.7850 1.1515 0.0343

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