Title: | 000112947 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/87832 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 8 H 8 I 2 O 1 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -407.212556461 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.4235 | -0.3322 | 0.0001 | 3.4396 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-93.5626 | -84.3314 | -97.9591 | 1.3289 | 0.0000 | -0.0011 |
Energy | Value | Units |
---|---|---|
SCF Done: | -407.212515102 | Eh |
Zero-point correction | 0.136000 | Eh |
Thermal correction to Energy | 0.148145 | Eh |
Thermal correction to Enthalpy | 0.149089 | Eh |
Thermal correction to Gibbs Free Energy | 0.095101 | Eh |
Sum of electronic and zero-point Energies | -407.076515 | Eh |
Sum of electronic and thermal Energies | -407.064370 | Eh |
Sum of electronic and thermal Enthalpies | -407.063426 | Eh |
Sum of electronic and thermal Free Energies | -407.117414 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.4156 | 2.4501 | 0.0001 | 3.4407 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-90.3308 | -82.7024 | -97.9568 | -1.8968 | -0.0006 | 0.0009 |