GENERAL INFO

Title: 000221713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130730
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: -843.872530269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4761 -1.7608 -2.1193 2.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5296 -102.5833 -113.4936 0.1676 1.1580 2.9681

JOB |

Energies

Energy Value Units
SCF Done: -843.872500667 Eh
Zero-point correction 0.279390 Eh
Thermal correction to Energy 0.296643 Eh
Thermal correction to Enthalpy 0.297587 Eh
Thermal correction to Gibbs Free Energy 0.228302 Eh
Sum of electronic and zero-point Energies -843.593111 Eh
Sum of electronic and thermal Energies -843.575857 Eh
Sum of electronic and thermal Enthalpies -843.574913 Eh
Sum of electronic and thermal Free Energies -843.644198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4631 -2.7574 -0.0101 2.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5790 -105.7491 -109.9958 0.9483 0.6465 -5.9448

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