GENERAL INFO

Title: 000104237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83195
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: -958.126139246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3319 2.5445 1.8086 4.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2719 -66.9646 -78.3363 14.4741 1.4659 -6.2667

JOB |

Energies

Energy Value Units
SCF Done: -958.126129385 Eh
Zero-point correction 0.157926 Eh
Thermal correction to Energy 0.169675 Eh
Thermal correction to Enthalpy 0.170619 Eh
Thermal correction to Gibbs Free Energy 0.118952 Eh
Sum of electronic and zero-point Energies -957.968204 Eh
Sum of electronic and thermal Energies -957.956454 Eh
Sum of electronic and thermal Enthalpies -957.955510 Eh
Sum of electronic and thermal Free Energies -958.007178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8397 3.1260 1.7351 4.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8342 -63.1072 -77.1342 9.7383 0.4422 -5.9624

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