GENERAL INFO

Title: 000278387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O4
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: -919.034441031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9972 3.4390 -1.5482 3.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4458 -109.4856 -104.8460 14.8306 1.9208 -2.6397

JOB |

Energies

Energy Value Units
SCF Done: -919.034399055 Eh
Zero-point correction 0.281153 Eh
Thermal correction to Energy 0.299926 Eh
Thermal correction to Enthalpy 0.300870 Eh
Thermal correction to Gibbs Free Energy 0.233125 Eh
Sum of electronic and zero-point Energies -918.753246 Eh
Sum of electronic and thermal Energies -918.734473 Eh
Sum of electronic and thermal Enthalpies -918.733529 Eh
Sum of electronic and thermal Free Energies -918.801274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8451 3.3011 -1.8988 3.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8873 -110.4026 -104.4690 15.3899 -0.6380 -1.4272

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