GENERAL INFO

Title: 000228648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClO3
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: -1342.50676283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2127 -0.1518 -1.5501 1.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4348 -124.3213 -127.4824 11.9245 7.3661 -0.1310

JOB |

Energies

Energy Value Units
SCF Done: -1342.50672008 Eh
Zero-point correction 0.297395 Eh
Thermal correction to Energy 0.317383 Eh
Thermal correction to Enthalpy 0.318327 Eh
Thermal correction to Gibbs Free Energy 0.243813 Eh
Sum of electronic and zero-point Energies -1342.209325 Eh
Sum of electronic and thermal Energies -1342.189337 Eh
Sum of electronic and thermal Enthalpies -1342.188393 Eh
Sum of electronic and thermal Free Energies -1342.262907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1768 -1.2706 0.9082 1.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5767 -127.7592 -126.6527 -12.0924 -3.3003 -0.7354

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