GENERAL INFO

Title: 000114447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -958.378435211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1245 1.0969 -0.1850 1.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8332 -76.9145 -76.8359 6.7253 8.1130 3.2646

JOB |

Energies

Energy Value Units
SCF Done: -958.378442204 Eh
Zero-point correction 0.170532 Eh
Thermal correction to Energy 0.184067 Eh
Thermal correction to Enthalpy 0.185011 Eh
Thermal correction to Gibbs Free Energy 0.127048 Eh
Sum of electronic and zero-point Energies -958.207910 Eh
Sum of electronic and thermal Energies -958.194375 Eh
Sum of electronic and thermal Enthalpies -958.193431 Eh
Sum of electronic and thermal Free Energies -958.251395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2470 0.9692 0.5029 1.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5486 -79.9619 -75.2272 -1.4019 9.4646 -0.0602

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