GENERAL INFO

Title: 000229130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O5
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: -998.915832086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 4.1989 2.0065 4.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0693 -127.2842 -126.5593 -5.5502 -6.1766 2.9895

JOB |

Energies

Energy Value Units
SCF Done: -998.915759358 Eh
Zero-point correction 0.374581 Eh
Thermal correction to Energy 0.397223 Eh
Thermal correction to Enthalpy 0.398167 Eh
Thermal correction to Gibbs Free Energy 0.317420 Eh
Sum of electronic and zero-point Energies -998.541178 Eh
Sum of electronic and thermal Energies -998.518537 Eh
Sum of electronic and thermal Enthalpies -998.517593 Eh
Sum of electronic and thermal Free Energies -998.598339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2745 3.7908 -2.6861 4.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3849 -128.7604 -124.3297 5.7946 -9.2301 -3.1456

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