GENERAL INFO

Title: 000163095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 O 6
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: -953.994240571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6405 9.0603 -1.6274 9.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5946 -116.8490 -109.9565 -11.0202 3.6286 4.8878

JOB |

Energies

Energy Value Units
SCF Done: -953.994257879 Eh
Zero-point correction 0.250298 Eh
Thermal correction to Energy 0.268361 Eh
Thermal correction to Enthalpy 0.269306 Eh
Thermal correction to Gibbs Free Energy 0.205151 Eh
Sum of electronic and zero-point Energies -953.743960 Eh
Sum of electronic and thermal Energies -953.725896 Eh
Sum of electronic and thermal Enthalpies -953.724952 Eh
Sum of electronic and thermal Free Energies -953.789107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4680 9.0516 1.7316 9.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1552 -117.3611 -109.9539 10.3672 3.6018 -4.7698

Report data Creative Commons License
This HTML file Creative Commons License