GENERAL INFO

Title: 000070546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -690.437044240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9071 -0.2872 1.7961 4.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1603 -81.0655 -89.0048 -4.1320 -9.4061 0.8337

JOB |

Energies

Energy Value Units
SCF Done: -690.437065387 Eh
Zero-point correction 0.233875 Eh
Thermal correction to Energy 0.248031 Eh
Thermal correction to Enthalpy 0.248975 Eh
Thermal correction to Gibbs Free Energy 0.193215 Eh
Sum of electronic and zero-point Energies -690.203190 Eh
Sum of electronic and thermal Energies -690.189035 Eh
Sum of electronic and thermal Enthalpies -690.188091 Eh
Sum of electronic and thermal Free Energies -690.243850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7196 0.3122 2.1544 4.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6866 -82.0907 -90.3028 -5.2714 -7.8884 -1.4742

Report data Creative Commons License
This HTML file Creative Commons License