GENERAL INFO

Title: 000041532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -1415.28299043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8843 0.2890 0.3019 1.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4293 -142.4307 -128.4767 -5.3240 0.8463 9.3559

JOB |

Energies

Energy Value Units
SCF Done: -1415.28298667 Eh
Zero-point correction 0.258127 Eh
Thermal correction to Energy 0.277223 Eh
Thermal correction to Enthalpy 0.278167 Eh
Thermal correction to Gibbs Free Energy 0.208837 Eh
Sum of electronic and zero-point Energies -1415.024860 Eh
Sum of electronic and thermal Energies -1415.005764 Eh
Sum of electronic and thermal Enthalpies -1415.004820 Eh
Sum of electronic and thermal Free Energies -1415.074150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8733 -0.3516 -0.3023 1.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2563 -143.3613 -127.9959 4.8256 -0.5362 9.0131

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