GENERAL INFO

Title: 000236349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO
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: -882.984923472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2375 2.1723 -0.4435 4.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7199 -70.6063 -69.4954 5.1816 -4.4601 -4.7255

JOB |

Energies

Energy Value Units
SCF Done: -882.984885905 Eh
Zero-point correction 0.153886 Eh
Thermal correction to Energy 0.164346 Eh
Thermal correction to Enthalpy 0.165290 Eh
Thermal correction to Gibbs Free Energy 0.114885 Eh
Sum of electronic and zero-point Energies -882.830999 Eh
Sum of electronic and thermal Energies -882.820540 Eh
Sum of electronic and thermal Enthalpies -882.819595 Eh
Sum of electronic and thermal Free Energies -882.870001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3903 -1.1562 1.5032 4.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0662 -74.5150 -64.8692 0.6401 4.9407 -0.7320

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