GENERAL INFO

Title: 000237464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11ClO3
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: -958.378152016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8870 -0.1306 0.2744 0.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3248 -77.4736 -77.5915 1.8296 -18.7691 2.3300

JOB |

Energies

Energy Value Units
SCF Done: -958.378138861 Eh
Zero-point correction 0.171043 Eh
Thermal correction to Energy 0.184208 Eh
Thermal correction to Enthalpy 0.185152 Eh
Thermal correction to Gibbs Free Energy 0.126544 Eh
Sum of electronic and zero-point Energies -958.207096 Eh
Sum of electronic and thermal Energies -958.193931 Eh
Sum of electronic and thermal Enthalpies -958.192987 Eh
Sum of electronic and thermal Free Energies -958.251595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9155 0.0971 0.1770 0.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6361 -71.0255 -78.3669 -19.2306 -7.8485 -0.4240

Report data Creative Commons License
This HTML file Creative Commons License