GENERAL INFO

Title: 000223508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClO
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: -1113.69695041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7793 -2.9790 0.4844 4.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5809 -97.3123 -113.7394 0.5915 0.5641 -1.9393

JOB |

Energies

Energy Value Units
SCF Done: -1113.69700837 Eh
Zero-point correction 0.232989 Eh
Thermal correction to Energy 0.248347 Eh
Thermal correction to Enthalpy 0.249291 Eh
Thermal correction to Gibbs Free Energy 0.188577 Eh
Sum of electronic and zero-point Energies -1113.464020 Eh
Sum of electronic and thermal Energies -1113.448661 Eh
Sum of electronic and thermal Enthalpies -1113.447717 Eh
Sum of electronic and thermal Free Energies -1113.508431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9425 2.8021 0.0066 4.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0264 -96.2979 -113.9887 -0.8267 -0.1001 0.0342

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