GENERAL INFO

Title: 000244978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11ClO3
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: -1338.92008848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0635 4.8382 -0.5296 7.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5305 -133.3018 -130.9521 8.5636 4.8330 -1.3722

JOB |

Energies

Energy Value Units
SCF Done: -1338.92011555 Eh
Zero-point correction 0.230308 Eh
Thermal correction to Energy 0.247923 Eh
Thermal correction to Enthalpy 0.248867 Eh
Thermal correction to Gibbs Free Energy 0.182303 Eh
Sum of electronic and zero-point Energies -1338.689808 Eh
Sum of electronic and thermal Energies -1338.672192 Eh
Sum of electronic and thermal Enthalpies -1338.671248 Eh
Sum of electronic and thermal Free Energies -1338.737812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7785 -5.1271 0.4511 7.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7561 -132.0491 -132.8545 10.5735 -4.6320 2.2026

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