GENERAL INFO

Title: 000104639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 O 3
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: -1109.40838156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6111 0.0704 -0.1982 4.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7435 -101.6622 -85.9171 0.8797 -2.0509 -8.3396

JOB |

Energies

Energy Value Units
SCF Done: -1109.40837908 Eh
Zero-point correction 0.174142 Eh
Thermal correction to Energy 0.187333 Eh
Thermal correction to Enthalpy 0.188278 Eh
Thermal correction to Gibbs Free Energy 0.132075 Eh
Sum of electronic and zero-point Energies -1109.234237 Eh
Sum of electronic and thermal Energies -1109.221046 Eh
Sum of electronic and thermal Enthalpies -1109.220101 Eh
Sum of electronic and thermal Free Energies -1109.276304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6123 0.0087 -0.1804 4.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1660 -105.2561 -82.3099 0.0106 2.1382 0.2225

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