GENERAL INFO

Title: 000234443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O4
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: -920.230123452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1864 6.8630 0.0283 6.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1648 -127.4772 -118.6299 -22.7545 -0.1580 -0.1136

JOB |

Energies

Energy Value Units
SCF Done: -920.230143848 Eh
Zero-point correction 0.303932 Eh
Thermal correction to Energy 0.323898 Eh
Thermal correction to Enthalpy 0.324842 Eh
Thermal correction to Gibbs Free Energy 0.251460 Eh
Sum of electronic and zero-point Energies -919.926212 Eh
Sum of electronic and thermal Energies -919.906246 Eh
Sum of electronic and thermal Enthalpies -919.905302 Eh
Sum of electronic and thermal Free Energies -919.978684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0904 6.8649 -0.0224 6.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7490 -126.2866 -118.6288 -25.5077 0.0126 -0.0308

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