GENERAL INFO

Title: 000298747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClO3
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: -1265.15724220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8435 -1.7279 0.1157 3.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9857 -108.0935 -113.0545 2.3490 -9.8026 -7.8258

JOB |

Energies

Energy Value Units
SCF Done: -1265.15722043 Eh
Zero-point correction 0.262908 Eh
Thermal correction to Energy 0.281235 Eh
Thermal correction to Enthalpy 0.282179 Eh
Thermal correction to Gibbs Free Energy 0.213755 Eh
Sum of electronic and zero-point Energies -1264.894312 Eh
Sum of electronic and thermal Energies -1264.875985 Eh
Sum of electronic and thermal Enthalpies -1264.875041 Eh
Sum of electronic and thermal Free Energies -1264.943465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9251 -1.2978 -0.9195 3.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6655 -102.7568 -117.4412 9.2451 -3.4384 2.0378

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