GENERAL INFO

Title: 000129583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 3
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: -843.832702694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5596 -1.6595 1.6692 2.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1660 -105.9543 -115.0406 2.4626 -1.1178 12.1267

JOB |

Energies

Energy Value Units
SCF Done: -843.832702750 Eh
Zero-point correction 0.279223 Eh
Thermal correction to Energy 0.296196 Eh
Thermal correction to Enthalpy 0.297140 Eh
Thermal correction to Gibbs Free Energy 0.235398 Eh
Sum of electronic and zero-point Energies -843.553480 Eh
Sum of electronic and thermal Energies -843.536507 Eh
Sum of electronic and thermal Enthalpies -843.535563 Eh
Sum of electronic and thermal Free Energies -843.597305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5744 -1.6232 -1.6910 2.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9363 -105.5287 -115.3836 -2.3389 -1.1191 -11.9605

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