GENERAL INFO

Title: 000255725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O5
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: -996.548232020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0917 -2.2762 -1.1328 4.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4238 -109.6920 -129.6604 0.3698 4.1820 3.3505

JOB |

Energies

Energy Value Units
SCF Done: -996.548246469 Eh
Zero-point correction 0.328366 Eh
Thermal correction to Energy 0.351041 Eh
Thermal correction to Enthalpy 0.351985 Eh
Thermal correction to Gibbs Free Energy 0.272737 Eh
Sum of electronic and zero-point Energies -996.219880 Eh
Sum of electronic and thermal Energies -996.197205 Eh
Sum of electronic and thermal Enthalpies -996.196261 Eh
Sum of electronic and thermal Free Energies -996.275509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2069 -2.1143 -1.0194 4.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4946 -110.0292 -129.0202 -0.2235 5.6041 4.2430

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