GENERAL INFO

Title: 000221370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O3
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: -881.923699567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9009 -2.3385 1.2113 3.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6500 -129.2467 -112.7978 -2.1111 0.9213 -0.4000

JOB |

Energies

Energy Value Units
SCF Done: -881.923742772 Eh
Zero-point correction 0.284242 Eh
Thermal correction to Energy 0.302428 Eh
Thermal correction to Enthalpy 0.303372 Eh
Thermal correction to Gibbs Free Energy 0.236296 Eh
Sum of electronic and zero-point Energies -881.639500 Eh
Sum of electronic and thermal Energies -881.621315 Eh
Sum of electronic and thermal Enthalpies -881.620370 Eh
Sum of electronic and thermal Free Energies -881.687447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9481 2.2648 -1.2752 3.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3804 -129.3248 -112.5535 3.1243 -0.1257 -0.4650

Report data Creative Commons License
This HTML file Creative Commons License