GENERAL INFO

Title: 000043834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29107
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: -843.896934549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4591 -0.6291 -0.1079 0.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5160 -100.0670 -110.9732 2.0161 0.5876 -4.5226

JOB |

Energies

Energy Value Units
SCF Done: -843.896932521 Eh
Zero-point correction 0.278879 Eh
Thermal correction to Energy 0.296586 Eh
Thermal correction to Enthalpy 0.297530 Eh
Thermal correction to Gibbs Free Energy 0.230722 Eh
Sum of electronic and zero-point Energies -843.618053 Eh
Sum of electronic and thermal Energies -843.600346 Eh
Sum of electronic and thermal Enthalpies -843.599402 Eh
Sum of electronic and thermal Free Energies -843.666211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4365 -0.6331 0.1629 0.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5531 -99.5872 -111.5573 -2.0517 0.3584 3.7499

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