GENERAL INFO

Title: 000273425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClO4
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: -1263.04898430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2443 -0.5354 1.3204 2.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1299 -115.8051 -108.8081 5.8863 -6.0165 1.7457

JOB |

Energies

Energy Value Units
SCF Done: -1263.04897713 Eh
Zero-point correction 0.233972 Eh
Thermal correction to Energy 0.251028 Eh
Thermal correction to Enthalpy 0.251972 Eh
Thermal correction to Gibbs Free Energy 0.188907 Eh
Sum of electronic and zero-point Energies -1262.815005 Eh
Sum of electronic and thermal Energies -1262.797950 Eh
Sum of electronic and thermal Enthalpies -1262.797005 Eh
Sum of electronic and thermal Free Energies -1262.860070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7763 -1.4018 -1.3954 2.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3979 -103.6069 -109.3813 -3.4126 5.6497 -3.3646

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