GENERAL INFO

Title: 000243770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClO5
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: -1301.23937840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5404 -0.3109 -1.4343 6.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8755 -104.8075 -107.6621 -9.5537 1.0556 4.8639

JOB |

Energies

Energy Value Units
SCF Done: -1301.23936233 Eh
Zero-point correction 0.249516 Eh
Thermal correction to Energy 0.270450 Eh
Thermal correction to Enthalpy 0.271394 Eh
Thermal correction to Gibbs Free Energy 0.197651 Eh
Sum of electronic and zero-point Energies -1300.989847 Eh
Sum of electronic and thermal Energies -1300.968913 Eh
Sum of electronic and thermal Enthalpies -1300.967969 Eh
Sum of electronic and thermal Free Energies -1301.041711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3543 -1.6993 -1.2901 6.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3798 -100.7978 -109.5794 -5.4121 3.4443 3.0612

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