GENERAL INFO

Title: 000173935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 5
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: -996.593337409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7223 -1.5420 -0.7355 2.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2012 -134.0480 -121.4155 -31.7704 -6.6457 -0.7926

JOB |

Energies

Energy Value Units
SCF Done: -996.593326823 Eh
Zero-point correction 0.333545 Eh
Thermal correction to Energy 0.353925 Eh
Thermal correction to Enthalpy 0.354869 Eh
Thermal correction to Gibbs Free Energy 0.282098 Eh
Sum of electronic and zero-point Energies -996.259782 Eh
Sum of electronic and thermal Energies -996.239402 Eh
Sum of electronic and thermal Enthalpies -996.238458 Eh
Sum of electronic and thermal Free Energies -996.311228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7310 1.5475 0.7028 2.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0851 -133.8516 -121.3089 32.2074 6.2416 -0.3932

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