GENERAL INFO

Title: 000002797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 O 3
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: -1072.53050191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0095 -0.1577 -3.0162 3.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8974 -79.6432 -97.4018 0.3438 6.7411 -0.9732

JOB |

Energies

Energy Value Units
SCF Done: -1072.53051519 Eh
Zero-point correction 0.187989 Eh
Thermal correction to Energy 0.202161 Eh
Thermal correction to Enthalpy 0.203105 Eh
Thermal correction to Gibbs Free Energy 0.145400 Eh
Sum of electronic and zero-point Energies -1072.342526 Eh
Sum of electronic and thermal Energies -1072.328354 Eh
Sum of electronic and thermal Enthalpies -1072.327410 Eh
Sum of electronic and thermal Free Energies -1072.385115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0515 0.0298 2.9918 3.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3346 -79.5907 -97.9313 0.0774 7.5454 -0.1186

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