GENERAL INFO

Title: 000223472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClO2
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: -1111.55580167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2176 0.7717 1.0447 2.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6805 -83.7706 -104.3850 20.5637 -0.7707 -0.8984

JOB |

Energies

Energy Value Units
SCF Done: -1111.55578618 Eh
Zero-point correction 0.203331 Eh
Thermal correction to Energy 0.217656 Eh
Thermal correction to Enthalpy 0.218601 Eh
Thermal correction to Gibbs Free Energy 0.159875 Eh
Sum of electronic and zero-point Energies -1111.352455 Eh
Sum of electronic and thermal Energies -1111.338130 Eh
Sum of electronic and thermal Enthalpies -1111.337186 Eh
Sum of electronic and thermal Free Energies -1111.395911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2608 -0.4755 1.1258 2.5700

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7622 -84.0831 -103.1363 18.8928 -6.0814 -4.7283

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