GENERAL INFO

Title: 000053808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 O 3
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: -1264.01975469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0078 1.3868 -0.8940 2.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4589 -98.8629 -122.4854 -2.7366 -0.5951 3.1327

JOB |

Energies

Energy Value Units
SCF Done: -1264.01974270 Eh
Zero-point correction 0.241123 Eh
Thermal correction to Energy 0.258721 Eh
Thermal correction to Enthalpy 0.259666 Eh
Thermal correction to Gibbs Free Energy 0.193165 Eh
Sum of electronic and zero-point Energies -1263.778620 Eh
Sum of electronic and thermal Energies -1263.761021 Eh
Sum of electronic and thermal Enthalpies -1263.760077 Eh
Sum of electronic and thermal Free Energies -1263.826577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9872 1.3475 -0.9947 2.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6862 -98.5934 -122.9830 -2.2678 -0.2020 1.1487

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