GENERAL INFO

Title: 000260194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO
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: -922.210194747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4181 0.1499 -0.5151 1.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5180 -74.0481 -79.4906 -5.4293 -7.0490 2.0310

JOB |

Energies

Energy Value Units
SCF Done: -922.210212002 Eh
Zero-point correction 0.181849 Eh
Thermal correction to Energy 0.193685 Eh
Thermal correction to Enthalpy 0.194629 Eh
Thermal correction to Gibbs Free Energy 0.141372 Eh
Sum of electronic and zero-point Energies -922.028363 Eh
Sum of electronic and thermal Energies -922.016527 Eh
Sum of electronic and thermal Enthalpies -922.015583 Eh
Sum of electronic and thermal Free Energies -922.068840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4113 -0.0154 0.5520 1.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7822 -72.3347 -80.1015 6.7351 -3.2443 1.4005

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