GENERAL INFO

Title: 000039875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25996
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: -1264.01556991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1586 0.3233 1.2762 1.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7621 -110.5890 -116.4961 -0.3469 -3.5752 2.4101

JOB |

Energies

Energy Value Units
SCF Done: -1264.01555609 Eh
Zero-point correction 0.241299 Eh
Thermal correction to Energy 0.258879 Eh
Thermal correction to Enthalpy 0.259823 Eh
Thermal correction to Gibbs Free Energy 0.193310 Eh
Sum of electronic and zero-point Energies -1263.774257 Eh
Sum of electronic and thermal Energies -1263.756677 Eh
Sum of electronic and thermal Enthalpies -1263.755733 Eh
Sum of electronic and thermal Free Energies -1263.822246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1330 0.5544 1.1975 1.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8639 -109.5108 -117.2268 -1.8681 -3.1628 1.7040

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