GENERAL INFO

Title: 000097900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 O 1
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: -1112.50918162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8793 -2.9930 -4.0663 5.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6569 -110.3692 -105.9558 -0.4714 -1.3025 3.1489

JOB |

Energies

Energy Value Units
SCF Done: -1112.50913953 Eh
Zero-point correction 0.210890 Eh
Thermal correction to Energy 0.224599 Eh
Thermal correction to Enthalpy 0.225543 Eh
Thermal correction to Gibbs Free Energy 0.168585 Eh
Sum of electronic and zero-point Energies -1112.298249 Eh
Sum of electronic and thermal Energies -1112.284541 Eh
Sum of electronic and thermal Enthalpies -1112.283596 Eh
Sum of electronic and thermal Free Energies -1112.340555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2563 5.1187 -0.0178 5.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5460 -101.2876 -111.8306 2.9146 -0.0949 0.7502

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