GENERAL INFO

Title: 000231908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139598
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: -1056.03677236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1753 -1.9054 0.2712 5.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8017 -99.1711 -95.5835 7.8239 -1.4473 -2.9214

JOB |

Energies

Energy Value Units
SCF Done: -1056.03676027 Eh
Zero-point correction 0.257398 Eh
Thermal correction to Energy 0.270896 Eh
Thermal correction to Enthalpy 0.271840 Eh
Thermal correction to Gibbs Free Energy 0.216855 Eh
Sum of electronic and zero-point Energies -1055.779362 Eh
Sum of electronic and thermal Energies -1055.765864 Eh
Sum of electronic and thermal Enthalpies -1055.764920 Eh
Sum of electronic and thermal Free Energies -1055.819905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0374 -2.2581 -0.1077 5.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2306 -97.9007 -96.2530 -7.8453 -0.4451 3.3753

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