GENERAL INFO

Title: 000179157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 O 1
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: -959.092895131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5359 -1.6070 -0.3522 4.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2161 -75.1476 -84.9761 4.5333 3.4648 -3.6573

JOB |

Energies

Energy Value Units
SCF Done: -959.092896044 Eh
Zero-point correction 0.166817 Eh
Thermal correction to Energy 0.177473 Eh
Thermal correction to Enthalpy 0.178418 Eh
Thermal correction to Gibbs Free Energy 0.129132 Eh
Sum of electronic and zero-point Energies -958.926079 Eh
Sum of electronic and thermal Energies -958.915423 Eh
Sum of electronic and thermal Enthalpies -958.914478 Eh
Sum of electronic and thermal Free Energies -958.963764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6380 1.2660 -0.4047 4.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6249 -75.9416 -82.9318 -3.0304 -1.2007 -4.5111

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