GENERAL INFO

Title: 000086092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -726.334552587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4539 0.3882 0.0105 3.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9951 -77.5395 -91.0680 2.7488 -0.0403 0.0168

JOB |

Energies

Energy Value Units
SCF Done: -726.334549574 Eh
Zero-point correction 0.207983 Eh
Thermal correction to Energy 0.222985 Eh
Thermal correction to Enthalpy 0.223929 Eh
Thermal correction to Gibbs Free Energy 0.165071 Eh
Sum of electronic and zero-point Energies -726.126567 Eh
Sum of electronic and thermal Energies -726.111565 Eh
Sum of electronic and thermal Enthalpies -726.110621 Eh
Sum of electronic and thermal Free Energies -726.169478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4592 0.3390 0.0002 3.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0227 -77.6226 -91.0677 2.7544 0.0078 -0.0022

Report data Creative Commons License
This HTML file Creative Commons License