GENERAL INFO

Title: 000289579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O3
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: -651.183393943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1725 -1.4097 0.7521 4.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9325 -88.9254 -76.7093 4.8299 6.2185 0.9084

JOB |

Energies

Energy Value Units
SCF Done: -651.183405019 Eh
Zero-point correction 0.204865 Eh
Thermal correction to Energy 0.217633 Eh
Thermal correction to Enthalpy 0.218577 Eh
Thermal correction to Gibbs Free Energy 0.164998 Eh
Sum of electronic and zero-point Energies -650.978540 Eh
Sum of electronic and thermal Energies -650.965772 Eh
Sum of electronic and thermal Enthalpies -650.964828 Eh
Sum of electronic and thermal Free Energies -651.018407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2047 -1.2792 0.8055 4.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0601 -89.1192 -76.9001 5.1783 6.4002 0.9542

Report data Creative Commons License
This HTML file Creative Commons License