GENERAL INFO

Title: 000260774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClO2
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: -1267.37409872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0225 0.9943 -1.0655 1.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4977 -120.5798 -127.3668 -2.5763 3.2175 0.7976

JOB |

Energies

Energy Value Units
SCF Done: -1267.37402407 Eh
Zero-point correction 0.291948 Eh
Thermal correction to Energy 0.311016 Eh
Thermal correction to Enthalpy 0.311960 Eh
Thermal correction to Gibbs Free Energy 0.243203 Eh
Sum of electronic and zero-point Energies -1267.082076 Eh
Sum of electronic and thermal Energies -1267.063008 Eh
Sum of electronic and thermal Enthalpies -1267.062064 Eh
Sum of electronic and thermal Free Energies -1267.130821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9985 1.1495 -0.9226 1.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9469 -121.2188 -126.7829 -3.3723 3.2835 1.7830

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