GENERAL INFO

Title: 000263204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28O5
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: -1001.30082946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0459 0.7460 0.1058 3.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8313 -121.2944 -127.2757 -5.0729 3.3492 4.2134

JOB |

Energies

Energy Value Units
SCF Done: -1001.30078749 Eh
Zero-point correction 0.425933 Eh
Thermal correction to Energy 0.446049 Eh
Thermal correction to Enthalpy 0.446993 Eh
Thermal correction to Gibbs Free Energy 0.376406 Eh
Sum of electronic and zero-point Energies -1000.874855 Eh
Sum of electronic and thermal Energies -1000.854739 Eh
Sum of electronic and thermal Enthalpies -1000.853795 Eh
Sum of electronic and thermal Free Energies -1000.924381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5666 -2.7121 0.1842 3.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8361 -122.5149 -127.9660 -3.0546 1.6516 4.7713

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