GENERAL INFO

Title: 000051347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32375
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: -1342.50625430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7104 2.4138 0.3214 5.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2677 -127.9493 -132.3465 19.3090 -7.4605 1.9814

JOB |

Energies

Energy Value Units
SCF Done: -1342.50634117 Eh
Zero-point correction 0.296811 Eh
Thermal correction to Energy 0.317185 Eh
Thermal correction to Enthalpy 0.318129 Eh
Thermal correction to Gibbs Free Energy 0.243625 Eh
Sum of electronic and zero-point Energies -1342.209530 Eh
Sum of electronic and thermal Energies -1342.189156 Eh
Sum of electronic and thermal Enthalpies -1342.188212 Eh
Sum of electronic and thermal Free Energies -1342.262716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7870 2.1518 -0.7633 5.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2730 -125.7397 -131.3970 -19.6897 -5.6425 -2.1052

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