GENERAL INFO

Title: 000285649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O6
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: -1074.10181031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7015 0.4143 0.3728 7.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1366 -116.1540 -133.1276 -7.5395 -6.0246 7.3707

JOB |

Energies

Energy Value Units
SCF Done: -1074.10161673 Eh
Zero-point correction 0.383406 Eh
Thermal correction to Energy 0.404469 Eh
Thermal correction to Enthalpy 0.405413 Eh
Thermal correction to Gibbs Free Energy 0.334555 Eh
Sum of electronic and zero-point Energies -1073.718210 Eh
Sum of electronic and thermal Energies -1073.697148 Eh
Sum of electronic and thermal Enthalpies -1073.696204 Eh
Sum of electronic and thermal Free Energies -1073.767062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4231 1.9118 -0.9288 7.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8297 -120.8318 -133.8996 13.2829 -9.0125 -5.4528

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