GENERAL INFO

Title: 000295135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN2O
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: -1185.06974758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4704 3.3792 0.0821 3.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5925 -99.4923 -119.2345 -7.1856 -0.2027 0.5732

JOB |

Energies

Energy Value Units
SCF Done: -1185.06969570 Eh
Zero-point correction 0.238630 Eh
Thermal correction to Energy 0.254430 Eh
Thermal correction to Enthalpy 0.255374 Eh
Thermal correction to Gibbs Free Energy 0.192044 Eh
Sum of electronic and zero-point Energies -1184.831065 Eh
Sum of electronic and thermal Energies -1184.815265 Eh
Sum of electronic and thermal Enthalpies -1184.814321 Eh
Sum of electronic and thermal Free Energies -1184.877652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2843 -3.4550 -0.0043 3.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2828 -99.4170 -119.2494 -7.6127 0.0003 0.0046

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