GENERAL INFO

Title: 000258971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClN3
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: -1167.51511526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5539 3.0583 1.8429 4.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0545 -113.6715 -122.1611 -2.2204 -21.6033 -9.8730

JOB |

Energies

Energy Value Units
SCF Done: -1167.51509196 Eh
Zero-point correction 0.294350 Eh
Thermal correction to Energy 0.312198 Eh
Thermal correction to Enthalpy 0.313142 Eh
Thermal correction to Gibbs Free Energy 0.247586 Eh
Sum of electronic and zero-point Energies -1167.220742 Eh
Sum of electronic and thermal Energies -1167.202894 Eh
Sum of electronic and thermal Enthalpies -1167.201949 Eh
Sum of electronic and thermal Free Energies -1167.267506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4834 0.5409 -3.5802 4.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8944 -105.3439 -127.3576 -11.5704 -17.4809 -2.6486

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