GENERAL INFO

Title: 000222423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129922
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: -922.240261751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9677 -1.5540 -1.7607 3.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7505 -77.0690 -82.8700 -2.7539 3.5238 -2.1295

JOB |

Energies

Energy Value Units
SCF Done: -922.240240962 Eh
Zero-point correction 0.181238 Eh
Thermal correction to Energy 0.193297 Eh
Thermal correction to Enthalpy 0.194241 Eh
Thermal correction to Gibbs Free Energy 0.142324 Eh
Sum of electronic and zero-point Energies -922.059003 Eh
Sum of electronic and thermal Energies -922.046944 Eh
Sum of electronic and thermal Enthalpies -922.046000 Eh
Sum of electronic and thermal Free Energies -922.097917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1464 0.2257 2.1752 3.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8108 -78.3632 -83.0491 4.2339 1.9296 -2.9563

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