GENERAL INFO

Title: 000011819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -919.858923621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6975 0.1231 -0.0280 3.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2811 -63.1411 -81.2187 -4.9970 0.2123 -0.4569

JOB |

Energies

Energy Value Units
SCF Done: -919.858916016 Eh
Zero-point correction 0.138578 Eh
Thermal correction to Energy 0.148261 Eh
Thermal correction to Enthalpy 0.149205 Eh
Thermal correction to Gibbs Free Energy 0.103291 Eh
Sum of electronic and zero-point Energies -919.720338 Eh
Sum of electronic and thermal Energies -919.710655 Eh
Sum of electronic and thermal Enthalpies -919.709711 Eh
Sum of electronic and thermal Free Energies -919.755625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6997 0.0241 0.0087 3.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5057 -62.8694 -81.2289 -4.4148 -0.0042 -0.0231

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