GENERAL INFO

Title: 000115785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 3
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: -653.576318491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2510 1.8244 1.7335 4.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1552 -79.0819 -82.0201 10.1265 9.9660 -1.6740

JOB |

Energies

Energy Value Units
SCF Done: -653.576234586 Eh
Zero-point correction 0.248881 Eh
Thermal correction to Energy 0.263297 Eh
Thermal correction to Enthalpy 0.264241 Eh
Thermal correction to Gibbs Free Energy 0.204829 Eh
Sum of electronic and zero-point Energies -653.327353 Eh
Sum of electronic and thermal Energies -653.312937 Eh
Sum of electronic and thermal Enthalpies -653.311993 Eh
Sum of electronic and thermal Free Energies -653.371406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2123 2.2684 1.2303 4.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8680 -80.4026 -81.1739 12.0833 6.9808 -2.4411

Report data Creative Commons License
This HTML file Creative Commons License