GENERAL INFO

Title: 000291914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO2
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: -997.408535113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6576 -0.8171 -1.2435 3.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9603 -80.2227 -81.9040 -1.4208 2.2583 2.5721

JOB |

Energies

Energy Value Units
SCF Done: -997.408450848 Eh
Zero-point correction 0.185880 Eh
Thermal correction to Energy 0.198782 Eh
Thermal correction to Enthalpy 0.199726 Eh
Thermal correction to Gibbs Free Energy 0.144217 Eh
Sum of electronic and zero-point Energies -997.222571 Eh
Sum of electronic and thermal Energies -997.209669 Eh
Sum of electronic and thermal Enthalpies -997.208725 Eh
Sum of electronic and thermal Free Energies -997.264234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6287 1.2258 -0.9305 3.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8787 -78.3215 -83.1857 0.7740 -2.4388 -0.5034

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