GENERAL INFO

Title: 000161704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 4
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: -727.456962198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6846 -1.5373 1.8908 3.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2850 -96.1849 -86.5066 -2.9347 -4.6202 1.6393

JOB |

Energies

Energy Value Units
SCF Done: -727.456988648 Eh
Zero-point correction 0.228025 Eh
Thermal correction to Energy 0.243941 Eh
Thermal correction to Enthalpy 0.244885 Eh
Thermal correction to Gibbs Free Energy 0.184032 Eh
Sum of electronic and zero-point Energies -727.228964 Eh
Sum of electronic and thermal Energies -727.213048 Eh
Sum of electronic and thermal Enthalpies -727.212104 Eh
Sum of electronic and thermal Free Energies -727.272956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6444 -1.1558 2.1948 3.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0365 -94.7992 -87.9581 -4.0936 -4.0652 3.8328

Report data Creative Commons License
This HTML file Creative Commons License