GENERAL INFO

Title: 000192898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -729.704313055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3663 4.5985 0.0378 7.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2490 -100.7529 -92.5723 -16.1464 -1.8136 -0.5667

JOB |

Energies

Energy Value Units
SCF Done: -729.704313944 Eh
Zero-point correction 0.259330 Eh
Thermal correction to Energy 0.275671 Eh
Thermal correction to Enthalpy 0.276615 Eh
Thermal correction to Gibbs Free Energy 0.216223 Eh
Sum of electronic and zero-point Energies -729.444984 Eh
Sum of electronic and thermal Energies -729.428643 Eh
Sum of electronic and thermal Enthalpies -729.427699 Eh
Sum of electronic and thermal Free Energies -729.488091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2310 4.7805 -0.0058 7.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3690 -102.1434 -92.5968 16.7630 -1.1632 0.5674

Report data Creative Commons License
This HTML file Creative Commons License