GENERAL INFO

Title: 000016895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 3 N 1
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: -1861.57464851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4431 1.5722 -2.9951 3.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1096 -127.7934 -108.9192 3.2494 -2.7344 -3.7266

JOB |

Energies

Energy Value Units
SCF Done: -1861.57467019 Eh
Zero-point correction 0.226936 Eh
Thermal correction to Energy 0.243188 Eh
Thermal correction to Enthalpy 0.244132 Eh
Thermal correction to Gibbs Free Energy 0.178479 Eh
Sum of electronic and zero-point Energies -1861.347734 Eh
Sum of electronic and thermal Energies -1861.331482 Eh
Sum of electronic and thermal Enthalpies -1861.330538 Eh
Sum of electronic and thermal Free Energies -1861.396191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2839 -1.1789 3.2372 3.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8082 -127.8581 -105.9924 -3.9350 4.3973 -1.6078

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