GENERAL INFO

Title: 000042122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -1342.50342845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1115 -0.8641 1.9889 3.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9678 -130.8660 -126.5987 -28.1895 3.6918 2.6846

JOB |

Energies

Energy Value Units
SCF Done: -1342.50340366 Eh
Zero-point correction 0.296381 Eh
Thermal correction to Energy 0.316970 Eh
Thermal correction to Enthalpy 0.317914 Eh
Thermal correction to Gibbs Free Energy 0.240135 Eh
Sum of electronic and zero-point Energies -1342.207022 Eh
Sum of electronic and thermal Energies -1342.186433 Eh
Sum of electronic and thermal Enthalpies -1342.185489 Eh
Sum of electronic and thermal Free Energies -1342.263268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0041 1.1133 1.9755 3.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7751 -129.1280 -126.1814 -28.3486 -1.8619 -1.8272

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