GENERAL INFO

Title: 000254808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClO2
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: -1035.43950168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0080 -0.3441 -1.3971 2.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0715 -87.0448 -95.3881 -4.6416 2.0614 -7.5909

JOB |

Energies

Energy Value Units
SCF Done: -1035.43950235 Eh
Zero-point correction 0.189271 Eh
Thermal correction to Energy 0.203548 Eh
Thermal correction to Enthalpy 0.204492 Eh
Thermal correction to Gibbs Free Energy 0.146446 Eh
Sum of electronic and zero-point Energies -1035.250231 Eh
Sum of electronic and thermal Energies -1035.235954 Eh
Sum of electronic and thermal Enthalpies -1035.235010 Eh
Sum of electronic and thermal Free Energies -1035.293056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9965 -1.4288 -0.2744 2.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9020 -97.3154 -85.3748 -2.1652 5.2410 -4.0688

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