GENERAL INFO

Title: 000053813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35117
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: -1264.01192625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1639 -1.5460 0.8635 3.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3740 -115.6389 -113.7950 7.5638 1.4802 -2.3305

JOB |

Energies

Energy Value Units
SCF Done: -1264.01190057 Eh
Zero-point correction 0.240674 Eh
Thermal correction to Energy 0.258514 Eh
Thermal correction to Enthalpy 0.259458 Eh
Thermal correction to Gibbs Free Energy 0.191524 Eh
Sum of electronic and zero-point Energies -1263.771227 Eh
Sum of electronic and thermal Energies -1263.753387 Eh
Sum of electronic and thermal Enthalpies -1263.752443 Eh
Sum of electronic and thermal Free Energies -1263.820376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2385 1.1075 1.1960 3.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4263 -115.1072 -113.0214 6.8731 -0.1679 1.8262

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