GENERAL INFO

Title: 000275148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O3
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: -843.893530990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5111 1.0031 -2.5484 2.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0245 -108.2430 -105.5200 3.6296 -1.1886 3.2198

JOB |

Energies

Energy Value Units
SCF Done: -843.893538164 Eh
Zero-point correction 0.276889 Eh
Thermal correction to Energy 0.294846 Eh
Thermal correction to Enthalpy 0.295790 Eh
Thermal correction to Gibbs Free Energy 0.229740 Eh
Sum of electronic and zero-point Energies -843.616649 Eh
Sum of electronic and thermal Energies -843.598692 Eh
Sum of electronic and thermal Enthalpies -843.597748 Eh
Sum of electronic and thermal Free Energies -843.663798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6604 -1.4660 2.2757 2.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5621 -108.9099 -104.2662 -4.3554 0.7313 2.2179

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