GENERAL INFO

Title: 000021036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 1 O 1 P 1
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: -1265.21501174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0185 1.9315 4.9088 5.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3558 -95.5556 -100.9693 1.6684 6.4160 -3.6727

JOB |

Energies

Energy Value Units
SCF Done: -1265.21496577 Eh
Zero-point correction 0.214823 Eh
Thermal correction to Energy 0.229713 Eh
Thermal correction to Enthalpy 0.230657 Eh
Thermal correction to Gibbs Free Energy 0.172671 Eh
Sum of electronic and zero-point Energies -1265.000143 Eh
Sum of electronic and thermal Energies -1264.985253 Eh
Sum of electronic and thermal Enthalpies -1264.984309 Eh
Sum of electronic and thermal Free Energies -1265.042295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1222 -2.7527 4.4516 5.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3496 -95.9677 -98.7108 2.6790 -4.4732 3.2156

Report data Creative Commons License
This HTML file Creative Commons License