GENERAL INFO

Title: 000251931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7ClO
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: -1034.03742332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1447 2.7251 -0.0002 2.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1073 -93.7456 -96.4916 10.7833 -0.0005 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1034.03742912 Eh
Zero-point correction 0.156913 Eh
Thermal correction to Energy 0.167948 Eh
Thermal correction to Enthalpy 0.168892 Eh
Thermal correction to Gibbs Free Energy 0.119436 Eh
Sum of electronic and zero-point Energies -1033.880516 Eh
Sum of electronic and thermal Energies -1033.869481 Eh
Sum of electronic and thermal Enthalpies -1033.868537 Eh
Sum of electronic and thermal Free Energies -1033.917993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8054 -2.8441 0.0002 2.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2384 -91.5312 -96.4920 -12.7919 0.0008 0.0002

Report data Creative Commons License
This HTML file Creative Commons License