GENERAL INFO

Title: 000222436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129909
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: -881.961630021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4673 -2.4939 -0.8892 5.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3707 -113.1528 -116.5554 -14.3740 7.1867 -2.5278

JOB |

Energies

Energy Value Units
SCF Done: -881.961592796 Eh
Zero-point correction 0.281977 Eh
Thermal correction to Energy 0.301275 Eh
Thermal correction to Enthalpy 0.302220 Eh
Thermal correction to Gibbs Free Energy 0.232346 Eh
Sum of electronic and zero-point Energies -881.679615 Eh
Sum of electronic and thermal Energies -881.660317 Eh
Sum of electronic and thermal Enthalpies -881.659373 Eh
Sum of electronic and thermal Free Energies -881.729247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4292 -1.6747 -2.1310 5.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6099 -112.0268 -118.0250 -15.9802 -1.3136 0.0623

Report data Creative Commons License
This HTML file Creative Commons License