GENERAL INFO

Title: 000292114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO2
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: -958.156962232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1961 1.9233 -0.0240 1.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6276 -80.7025 -78.7320 11.1572 -0.1963 -0.8057

JOB |

Energies

Energy Value Units
SCF Done: -958.156933277 Eh
Zero-point correction 0.157410 Eh
Thermal correction to Energy 0.168740 Eh
Thermal correction to Enthalpy 0.169684 Eh
Thermal correction to Gibbs Free Energy 0.119534 Eh
Sum of electronic and zero-point Energies -957.999524 Eh
Sum of electronic and thermal Energies -957.988193 Eh
Sum of electronic and thermal Enthalpies -957.987249 Eh
Sum of electronic and thermal Free Energies -958.037399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1491 -1.9273 0.0049 1.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7390 -77.3308 -78.7505 -11.6578 0.0127 -0.0019

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