GENERAL INFO

Title: 000097840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 O 2
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: -997.396380482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6748 -0.8978 2.8639 4.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2900 -78.2429 -83.5001 5.1190 -8.0818 1.6700

JOB |

Energies

Energy Value Units
SCF Done: -997.396389541 Eh
Zero-point correction 0.186015 Eh
Thermal correction to Energy 0.199003 Eh
Thermal correction to Enthalpy 0.199947 Eh
Thermal correction to Gibbs Free Energy 0.142370 Eh
Sum of electronic and zero-point Energies -997.210375 Eh
Sum of electronic and thermal Energies -997.197386 Eh
Sum of electronic and thermal Enthalpies -997.196442 Eh
Sum of electronic and thermal Free Energies -997.254020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1571 1.6850 1.8326 4.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5760 -79.2028 -79.6371 6.5600 2.7989 -1.3206

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