GENERAL INFO

Title: 000039878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25989
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: -843.895714956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1544 0.8855 0.2144 0.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6430 -100.5498 -112.1300 1.4539 0.1412 -2.5597

JOB |

Energies

Energy Value Units
SCF Done: -843.895719869 Eh
Zero-point correction 0.277867 Eh
Thermal correction to Energy 0.296085 Eh
Thermal correction to Enthalpy 0.297029 Eh
Thermal correction to Gibbs Free Energy 0.228758 Eh
Sum of electronic and zero-point Energies -843.617853 Eh
Sum of electronic and thermal Energies -843.599635 Eh
Sum of electronic and thermal Enthalpies -843.598691 Eh
Sum of electronic and thermal Free Energies -843.666962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1762 -0.8915 0.1658 0.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5186 -100.9160 -111.8239 1.5239 -0.0247 3.2031

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