GENERAL INFO

Title: 000010790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -1003.73038978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1562 -1.0238 -1.9498 3.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0532 -130.2412 -138.8508 0.4710 6.9809 5.4195

JOB |

Energies

Energy Value Units
SCF Done: -1003.73034731 Eh
Zero-point correction 0.462247 Eh
Thermal correction to Energy 0.488651 Eh
Thermal correction to Enthalpy 0.489595 Eh
Thermal correction to Gibbs Free Energy 0.400399 Eh
Sum of electronic and zero-point Energies -1003.268100 Eh
Sum of electronic and thermal Energies -1003.241696 Eh
Sum of electronic and thermal Enthalpies -1003.240752 Eh
Sum of electronic and thermal Free Energies -1003.329949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1243 -2.0130 -0.9669 3.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5010 -138.3954 -130.7219 -6.8811 -0.0082 5.7788

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