GENERAL INFO

Title: 000053807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35126
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: -1264.01385649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8115 -1.0240 0.9013 3.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6923 -116.0993 -111.7409 -0.6988 0.3312 -5.9678

JOB |

Energies

Energy Value Units
SCF Done: -1264.01385359 Eh
Zero-point correction 0.241118 Eh
Thermal correction to Energy 0.258718 Eh
Thermal correction to Enthalpy 0.259662 Eh
Thermal correction to Gibbs Free Energy 0.193401 Eh
Sum of electronic and zero-point Energies -1263.772736 Eh
Sum of electronic and thermal Energies -1263.755136 Eh
Sum of electronic and thermal Enthalpies -1263.754191 Eh
Sum of electronic and thermal Free Energies -1263.820453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7900 1.2903 0.5626 3.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1770 -111.1375 -116.4357 -1.2214 -0.0138 5.8957

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