GENERAL INFO

Title: 000094004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 O 3
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: -1262.83345944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1594 -4.4991 0.2600 4.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2964 -119.4790 -117.2992 -9.5422 -8.0129 -0.6900

JOB |

Energies

Energy Value Units
SCF Done: -1262.83348414 Eh
Zero-point correction 0.219712 Eh
Thermal correction to Energy 0.236282 Eh
Thermal correction to Enthalpy 0.237226 Eh
Thermal correction to Gibbs Free Energy 0.171870 Eh
Sum of electronic and zero-point Energies -1262.613772 Eh
Sum of electronic and thermal Energies -1262.597202 Eh
Sum of electronic and thermal Enthalpies -1262.596258 Eh
Sum of electronic and thermal Free Energies -1262.661614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3625 -2.1465 3.8449 4.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5821 -117.4107 -118.6887 -12.3142 1.8443 1.1754

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