GENERAL INFO

Title: 000043716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28124
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: -843.861594444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1133 -2.4967 2.0752 3.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3202 -94.0653 -113.2550 -0.6040 -3.3176 -4.8806

JOB |

Energies

Energy Value Units
SCF Done: -843.861585914 Eh
Zero-point correction 0.276990 Eh
Thermal correction to Energy 0.295324 Eh
Thermal correction to Enthalpy 0.296268 Eh
Thermal correction to Gibbs Free Energy 0.229184 Eh
Sum of electronic and zero-point Energies -843.584596 Eh
Sum of electronic and thermal Energies -843.566262 Eh
Sum of electronic and thermal Enthalpies -843.565318 Eh
Sum of electronic and thermal Free Energies -843.632402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3384 -2.8600 1.3436 3.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9053 -92.6426 -113.9875 -0.4113 -4.2711 -0.0573

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