GENERAL INFO

Title: 000277937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClO4
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: -1185.77063512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3730 -0.4022 0.1147 4.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9351 -93.8118 -100.1957 5.2221 1.4095 -4.2473

JOB |

Energies

Energy Value Units
SCF Done: -1185.77063551 Eh
Zero-point correction 0.199938 Eh
Thermal correction to Energy 0.215612 Eh
Thermal correction to Enthalpy 0.216556 Eh
Thermal correction to Gibbs Free Energy 0.153167 Eh
Sum of electronic and zero-point Energies -1185.570698 Eh
Sum of electronic and thermal Energies -1185.555024 Eh
Sum of electronic and thermal Enthalpies -1185.554080 Eh
Sum of electronic and thermal Free Energies -1185.617469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3863 0.2345 0.0720 4.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6106 -93.3275 -100.3121 4.5678 -1.4203 4.1597

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