GENERAL INFO

Title: 000270701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNO
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: -977.514563967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9498 0.8464 0.9872 1.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0933 -79.5584 -84.6097 2.9252 8.8329 2.3836

JOB |

Energies

Energy Value Units
SCF Done: -977.514558204 Eh
Zero-point correction 0.201337 Eh
Thermal correction to Energy 0.213033 Eh
Thermal correction to Enthalpy 0.213977 Eh
Thermal correction to Gibbs Free Energy 0.161442 Eh
Sum of electronic and zero-point Energies -977.313222 Eh
Sum of electronic and thermal Energies -977.301526 Eh
Sum of electronic and thermal Enthalpies -977.300581 Eh
Sum of electronic and thermal Free Energies -977.353116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9691 0.9211 0.8975 1.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1022 -80.4596 -82.5056 3.0126 7.7368 1.9630

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