GENERAL INFO

Title: 000296514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11ClO
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: -808.059225648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1815 3.5273 1.0204 3.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9207 -67.3008 -63.1909 3.5533 -0.3343 -0.5403

JOB |

Energies

Energy Value Units
SCF Done: -808.059210037 Eh
Zero-point correction 0.162460 Eh
Thermal correction to Energy 0.173582 Eh
Thermal correction to Enthalpy 0.174526 Eh
Thermal correction to Gibbs Free Energy 0.123923 Eh
Sum of electronic and zero-point Energies -807.896750 Eh
Sum of electronic and thermal Energies -807.885628 Eh
Sum of electronic and thermal Enthalpies -807.884684 Eh
Sum of electronic and thermal Free Energies -807.935287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2811 -3.3374 -1.5159 3.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0672 -64.2220 -63.5611 -3.8849 0.0645 -0.9897

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