GENERAL INFO

Title: 000095952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -958.151877096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6684 -0.4391 1.8181 1.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9137 -80.2991 -78.6008 7.2003 7.1546 -1.3452

JOB |

Energies

Energy Value Units
SCF Done: -958.151861428 Eh
Zero-point correction 0.159178 Eh
Thermal correction to Energy 0.170459 Eh
Thermal correction to Enthalpy 0.171403 Eh
Thermal correction to Gibbs Free Energy 0.119155 Eh
Sum of electronic and zero-point Energies -957.992683 Eh
Sum of electronic and thermal Energies -957.981402 Eh
Sum of electronic and thermal Enthalpies -957.980458 Eh
Sum of electronic and thermal Free Energies -958.032706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6899 -0.3981 1.8193 1.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2028 -78.9481 -77.8622 9.3408 6.2717 -0.1146

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