GENERAL INFO

Title: 000185609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110986
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: -843.866574384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3593 3.2852 1.2407 3.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0407 -110.5508 -110.5181 -3.0065 -12.4782 2.3396

JOB |

Energies

Energy Value Units
SCF Done: -843.866608317 Eh
Zero-point correction 0.279950 Eh
Thermal correction to Energy 0.296593 Eh
Thermal correction to Enthalpy 0.297538 Eh
Thermal correction to Gibbs Free Energy 0.234692 Eh
Sum of electronic and zero-point Energies -843.586658 Eh
Sum of electronic and thermal Energies -843.570015 Eh
Sum of electronic and thermal Enthalpies -843.569071 Eh
Sum of electronic and thermal Free Energies -843.631917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3404 3.4364 0.7314 3.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7385 -109.8382 -111.5347 -5.0023 -11.5037 2.1388

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