GENERAL INFO

Title: 000130547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75624
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: -1264.01219166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3171 -1.5350 1.4698 3.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6612 -112.6331 -114.6526 -7.6739 1.5703 -1.3309

JOB |

Energies

Energy Value Units
SCF Done: -1264.01213581 Eh
Zero-point correction 0.240726 Eh
Thermal correction to Energy 0.258318 Eh
Thermal correction to Enthalpy 0.259262 Eh
Thermal correction to Gibbs Free Energy 0.191545 Eh
Sum of electronic and zero-point Energies -1263.771410 Eh
Sum of electronic and thermal Energies -1263.753818 Eh
Sum of electronic and thermal Enthalpies -1263.752873 Eh
Sum of electronic and thermal Free Energies -1263.820591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6525 -1.4513 -0.8611 3.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1824 -109.3989 -115.0701 7.7364 -0.1538 1.5137

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