GENERAL INFO

Title: 000226388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15ClO5
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: -1339.37926735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3728 -1.6215 -0.1966 5.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6907 -112.4319 -118.0606 -1.4014 -7.5455 1.1205

JOB |

Energies

Energy Value Units
SCF Done: -1339.37927157 Eh
Zero-point correction 0.257071 Eh
Thermal correction to Energy 0.277746 Eh
Thermal correction to Enthalpy 0.278690 Eh
Thermal correction to Gibbs Free Energy 0.203749 Eh
Sum of electronic and zero-point Energies -1339.122200 Eh
Sum of electronic and thermal Energies -1339.101525 Eh
Sum of electronic and thermal Enthalpies -1339.100581 Eh
Sum of electronic and thermal Free Energies -1339.175522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3803 -1.3695 -0.8450 5.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9955 -113.4595 -117.2571 5.2885 -4.1761 2.5657

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