GENERAL INFO

Title: 000053806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35123
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: -1264.01982373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3544 1.8106 1.1429 3.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9845 -100.3840 -121.1516 -3.5805 -0.9692 -4.6169

JOB |

Energies

Energy Value Units
SCF Done: -1264.01980390 Eh
Zero-point correction 0.241061 Eh
Thermal correction to Energy 0.258678 Eh
Thermal correction to Enthalpy 0.259622 Eh
Thermal correction to Gibbs Free Energy 0.193002 Eh
Sum of electronic and zero-point Energies -1263.778743 Eh
Sum of electronic and thermal Energies -1263.761126 Eh
Sum of electronic and thermal Enthalpies -1263.760182 Eh
Sum of electronic and thermal Free Energies -1263.826802 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3819 1.8357 -1.0141 3.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1644 -100.3290 -121.1605 4.1712 -0.8877 5.2224

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