GENERAL INFO

Title: 000222383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClNO
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: -1056.02913367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0246 -5.7883 -1.4747 6.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8857 -114.9018 -91.3013 -1.4598 -3.5577 -0.1246

JOB |

Energies

Energy Value Units
SCF Done: -1056.02914628 Eh
Zero-point correction 0.254522 Eh
Thermal correction to Energy 0.270243 Eh
Thermal correction to Enthalpy 0.271187 Eh
Thermal correction to Gibbs Free Energy 0.209063 Eh
Sum of electronic and zero-point Energies -1055.774624 Eh
Sum of electronic and thermal Energies -1055.758904 Eh
Sum of electronic and thermal Enthalpies -1055.757960 Eh
Sum of electronic and thermal Free Energies -1055.820084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5226 5.6390 -1.6176 6.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5137 -109.0376 -90.7235 -8.1826 2.8343 -1.4461

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