GENERAL INFO

Title: 000007096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3090
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: -498.263174273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2514 0.1678 0.4923 2.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6383 -64.5359 -77.8656 -0.8551 -3.4006 -0.1582

JOB |

Energies

Energy Value Units
SCF Done: -498.263166125 Eh
Zero-point correction 0.223552 Eh
Thermal correction to Energy 0.233873 Eh
Thermal correction to Enthalpy 0.234818 Eh
Thermal correction to Gibbs Free Energy 0.187327 Eh
Sum of electronic and zero-point Energies -498.039614 Eh
Sum of electronic and thermal Energies -498.029293 Eh
Sum of electronic and thermal Enthalpies -498.028349 Eh
Sum of electronic and thermal Free Energies -498.075840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2548 0.1251 -0.4884 2.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2301 -64.5638 -77.8924 0.6685 -3.2889 -0.4256

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