GENERAL INFO

Title: 000273390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170600
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: -843.875793372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7638 -0.0462 1.1207 2.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7118 -124.7632 -111.8762 -1.9957 2.7954 -3.0149

JOB |

Energies

Energy Value Units
SCF Done: -843.875798882 Eh
Zero-point correction 0.278331 Eh
Thermal correction to Energy 0.295587 Eh
Thermal correction to Enthalpy 0.296531 Eh
Thermal correction to Gibbs Free Energy 0.233309 Eh
Sum of electronic and zero-point Energies -843.597468 Eh
Sum of electronic and thermal Energies -843.580212 Eh
Sum of electronic and thermal Enthalpies -843.579268 Eh
Sum of electronic and thermal Free Energies -843.642489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7666 -0.0132 -1.1147 2.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0801 -124.8108 -111.7867 1.3801 2.9926 2.9277

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