GENERAL INFO

Title: 000141687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73172
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: -843.860941679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2081 -0.5341 3.7468 3.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8835 -100.8486 -113.8800 13.9414 4.3409 3.3374

JOB |

Energies

Energy Value Units
SCF Done: -843.860956598 Eh
Zero-point correction 0.275463 Eh
Thermal correction to Energy 0.294541 Eh
Thermal correction to Enthalpy 0.295485 Eh
Thermal correction to Gibbs Free Energy 0.225128 Eh
Sum of electronic and zero-point Energies -843.585493 Eh
Sum of electronic and thermal Energies -843.566416 Eh
Sum of electronic and thermal Enthalpies -843.565471 Eh
Sum of electronic and thermal Free Energies -843.635828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4013 3.4603 1.4933 3.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2331 -112.8231 -106.3404 1.3461 -10.6330 -3.3941

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