GENERAL INFO

Title: 000125831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1185.68216070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2512 0.3599 0.7674 1.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4666 -109.3952 -95.2345 -2.4241 -4.3055 1.1496

JOB |

Energies

Energy Value Units
SCF Done: -1185.68216938 Eh
Zero-point correction 0.199123 Eh
Thermal correction to Energy 0.214882 Eh
Thermal correction to Enthalpy 0.215827 Eh
Thermal correction to Gibbs Free Energy 0.151889 Eh
Sum of electronic and zero-point Energies -1185.483046 Eh
Sum of electronic and thermal Energies -1185.467287 Eh
Sum of electronic and thermal Enthalpies -1185.466343 Eh
Sum of electronic and thermal Free Energies -1185.530281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2575 0.3374 0.7673 1.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4954 -109.7394 -94.8793 -1.7662 -4.4373 -0.3060

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