GENERAL INFO

Title: 000017334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11817
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: -1262.82449245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4529 -0.0547 3.7872 4.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3030 -102.7358 -117.4515 -0.0111 0.5423 -1.8745

JOB |

Energies

Energy Value Units
SCF Done: -1262.82449842 Eh
Zero-point correction 0.219080 Eh
Thermal correction to Energy 0.235723 Eh
Thermal correction to Enthalpy 0.236667 Eh
Thermal correction to Gibbs Free Energy 0.173370 Eh
Sum of electronic and zero-point Energies -1262.605418 Eh
Sum of electronic and thermal Energies -1262.588775 Eh
Sum of electronic and thermal Enthalpies -1262.587831 Eh
Sum of electronic and thermal Free Energies -1262.651129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5752 -0.0252 3.7054 4.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7993 -102.7230 -117.4457 0.4570 0.5594 1.4615

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