GENERAL INFO

Title: 000260775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159270
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: -1342.51259663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7816 -0.0286 -0.0646 2.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8601 -126.0312 -132.0336 -5.7093 2.9252 -4.5818

JOB |

Energies

Energy Value Units
SCF Done: -1342.51255558 Eh
Zero-point correction 0.296638 Eh
Thermal correction to Energy 0.316162 Eh
Thermal correction to Enthalpy 0.317106 Eh
Thermal correction to Gibbs Free Energy 0.245908 Eh
Sum of electronic and zero-point Energies -1342.215918 Eh
Sum of electronic and thermal Energies -1342.196394 Eh
Sum of electronic and thermal Enthalpies -1342.195449 Eh
Sum of electronic and thermal Free Energies -1342.266648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7779 -0.1554 0.0522 2.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4996 -124.2156 -134.5089 5.9777 0.1896 0.1823

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