GENERAL INFO

Title: 000211748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN2
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: -1109.90048850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2074 -1.5551 1.6076 3.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3324 -108.8585 -99.0490 -6.8542 -7.5300 -4.1284

JOB |

Energies

Energy Value Units
SCF Done: -1109.90047329 Eh
Zero-point correction 0.233659 Eh
Thermal correction to Energy 0.249266 Eh
Thermal correction to Enthalpy 0.250210 Eh
Thermal correction to Gibbs Free Energy 0.189059 Eh
Sum of electronic and zero-point Energies -1109.666814 Eh
Sum of electronic and thermal Energies -1109.651207 Eh
Sum of electronic and thermal Enthalpies -1109.650263 Eh
Sum of electronic and thermal Free Energies -1109.711415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1664 -0.7947 -2.1338 3.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8166 -103.9272 -103.4991 10.2812 -2.1589 5.8030

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