GENERAL INFO

Title: 000228716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142159
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: -843.874918222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7168 2.5620 -1.4738 3.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4729 -99.7696 -115.7585 -12.8829 8.7813 0.0166

JOB |

Energies

Energy Value Units
SCF Done: -843.874929067 Eh
Zero-point correction 0.278561 Eh
Thermal correction to Energy 0.296087 Eh
Thermal correction to Enthalpy 0.297032 Eh
Thermal correction to Gibbs Free Energy 0.230384 Eh
Sum of electronic and zero-point Energies -843.596368 Eh
Sum of electronic and thermal Energies -843.578842 Eh
Sum of electronic and thermal Enthalpies -843.577897 Eh
Sum of electronic and thermal Free Energies -843.644545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6915 2.7419 1.1191 3.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8414 -99.7466 -116.1270 13.2391 6.6595 -2.9321

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