GENERAL INFO

Title: 000221071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -807.008742993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1033 -8.2154 0.2546 8.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3444 -113.5284 -104.5342 -0.3628 5.7384 -0.5530

JOB |

Energies

Energy Value Units
SCF Done: -807.008746764 Eh
Zero-point correction 0.295304 Eh
Thermal correction to Energy 0.312255 Eh
Thermal correction to Enthalpy 0.313199 Eh
Thermal correction to Gibbs Free Energy 0.251180 Eh
Sum of electronic and zero-point Energies -806.713443 Eh
Sum of electronic and thermal Energies -806.696492 Eh
Sum of electronic and thermal Enthalpies -806.695548 Eh
Sum of electronic and thermal Free Energies -806.757567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1890 -8.2063 0.1305 8.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4094 -113.9171 -104.6646 -0.9480 5.9235 -0.7034

Report data Creative Commons License
This HTML file Creative Commons License