GENERAL INFO

Title: 000185361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 O 4
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: -1147.63564318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0283 -1.0218 0.0430 4.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7253 -82.9206 -96.6261 12.0175 1.6261 5.5830

JOB |

Energies

Energy Value Units
SCF Done: -1147.63567288 Eh
Zero-point correction 0.191529 Eh
Thermal correction to Energy 0.207684 Eh
Thermal correction to Enthalpy 0.208628 Eh
Thermal correction to Gibbs Free Energy 0.147132 Eh
Sum of electronic and zero-point Energies -1147.444144 Eh
Sum of electronic and thermal Energies -1147.427989 Eh
Sum of electronic and thermal Enthalpies -1147.427045 Eh
Sum of electronic and thermal Free Energies -1147.488541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0963 0.6925 -0.1092 4.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3691 -77.5307 -95.4549 2.9177 -1.5514 6.9422

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