GENERAL INFO

Title: 000125639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 4
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: -928.596602881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9927 1.6206 0.8893 3.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5441 -124.6544 -126.7109 16.0386 2.4038 -0.8096

JOB |

Energies

Energy Value Units
SCF Done: -928.596595903 Eh
Zero-point correction 0.458613 Eh
Thermal correction to Energy 0.484319 Eh
Thermal correction to Enthalpy 0.485263 Eh
Thermal correction to Gibbs Free Energy 0.396819 Eh
Sum of electronic and zero-point Energies -928.137983 Eh
Sum of electronic and thermal Energies -928.112277 Eh
Sum of electronic and thermal Enthalpies -928.111333 Eh
Sum of electronic and thermal Free Energies -928.199777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9712 1.7127 0.7820 3.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6247 -124.1531 -126.6606 16.2337 1.5898 -0.9973

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