GENERAL INFO

Title: 000105292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -881.106155967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1847 -0.8537 0.2309 0.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5751 -69.1263 -118.7619 -13.4794 -1.2270 2.0500

JOB |

Energies

Energy Value Units
SCF Done: -881.106123249 Eh
Zero-point correction 0.275739 Eh
Thermal correction to Energy 0.293035 Eh
Thermal correction to Enthalpy 0.293979 Eh
Thermal correction to Gibbs Free Energy 0.230218 Eh
Sum of electronic and zero-point Energies -880.830384 Eh
Sum of electronic and thermal Energies -880.813088 Eh
Sum of electronic and thermal Enthalpies -880.812144 Eh
Sum of electronic and thermal Free Energies -880.875906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7080 0.6399 0.0123 0.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8853 -70.6903 -118.8671 11.2512 -0.0450 -0.0019

Report data Creative Commons License
This HTML file Creative Commons License