GENERAL INFO

Title: 000253533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155681
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: -922.252738460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3967 0.6084 -2.0263 3.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2119 -84.9265 -75.5214 8.8203 -3.2879 1.9983

JOB |

Energies

Energy Value Units
SCF Done: -922.252723897 Eh
Zero-point correction 0.183053 Eh
Thermal correction to Energy 0.194511 Eh
Thermal correction to Enthalpy 0.195456 Eh
Thermal correction to Gibbs Free Energy 0.143394 Eh
Sum of electronic and zero-point Energies -922.069670 Eh
Sum of electronic and thermal Energies -922.058212 Eh
Sum of electronic and thermal Enthalpies -922.057268 Eh
Sum of electronic and thermal Free Energies -922.109330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4611 -0.7500 1.8977 3.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1692 -79.5711 -77.8689 -7.4022 -6.7450 -3.4771

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