GENERAL INFO

Title: 000275855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClO
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: -960.293377550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2414 -2.7794 -0.2810 2.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4394 -87.3803 -77.1517 0.9032 -3.8509 -9.1221

JOB |

Energies

Energy Value Units
SCF Done: -960.293397580 Eh
Zero-point correction 0.191387 Eh
Thermal correction to Energy 0.201749 Eh
Thermal correction to Enthalpy 0.202693 Eh
Thermal correction to Gibbs Free Energy 0.155323 Eh
Sum of electronic and zero-point Energies -960.102011 Eh
Sum of electronic and thermal Energies -960.091648 Eh
Sum of electronic and thermal Enthalpies -960.090704 Eh
Sum of electronic and thermal Free Energies -960.138075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4667 -2.7194 -0.4989 2.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1624 -90.0898 -73.3090 -0.2059 -3.6039 5.4092

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