GENERAL INFO

Title: 000019077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1072.53972378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8525 -2.3056 0.2834 3.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6257 -88.0121 -90.4024 10.3284 -1.5123 -0.5209

JOB |

Energies

Energy Value Units
SCF Done: -1072.53970049 Eh
Zero-point correction 0.189997 Eh
Thermal correction to Energy 0.204081 Eh
Thermal correction to Enthalpy 0.205025 Eh
Thermal correction to Gibbs Free Energy 0.145444 Eh
Sum of electronic and zero-point Energies -1072.349704 Eh
Sum of electronic and thermal Energies -1072.335619 Eh
Sum of electronic and thermal Enthalpies -1072.334675 Eh
Sum of electronic and thermal Free Energies -1072.394256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8286 -2.3526 -0.0102 3.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0161 -87.9549 -90.4993 10.9473 0.1247 -0.2094

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