GENERAL INFO

Title: 000249498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO2
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: -997.404157964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2720 3.2299 -0.0010 3.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4072 -83.7532 -84.9591 4.6284 -0.0079 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -997.404135170 Eh
Zero-point correction 0.185942 Eh
Thermal correction to Energy 0.198185 Eh
Thermal correction to Enthalpy 0.199130 Eh
Thermal correction to Gibbs Free Energy 0.146255 Eh
Sum of electronic and zero-point Energies -997.218193 Eh
Sum of electronic and thermal Energies -997.205950 Eh
Sum of electronic and thermal Enthalpies -997.205006 Eh
Sum of electronic and thermal Free Energies -997.257880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4460 3.1009 0.0000 3.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8590 -82.6549 -84.9592 4.1481 -0.0001 0.0001

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