GENERAL INFO

Title: 000233856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17ClO
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: -1344.43350291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0226 2.1217 -4.1110 5.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4090 -129.5238 -144.6993 -3.3561 -3.5615 2.7107

JOB |

Energies

Energy Value Units
SCF Done: -1344.43340851 Eh
Zero-point correction 0.313092 Eh
Thermal correction to Energy 0.332739 Eh
Thermal correction to Enthalpy 0.333683 Eh
Thermal correction to Gibbs Free Energy 0.263080 Eh
Sum of electronic and zero-point Energies -1344.120316 Eh
Sum of electronic and thermal Energies -1344.100669 Eh
Sum of electronic and thermal Enthalpies -1344.099725 Eh
Sum of electronic and thermal Free Energies -1344.170329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5890 3.0640 -3.6846 5.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2066 -130.5351 -143.4334 -1.4908 -4.1046 3.0091

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