GENERAL INFO

Title: 000251439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30O4
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: -927.319153423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3056 0.0336 1.0437 3.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9756 -127.3567 -122.5849 -6.0579 0.0066 -1.5024

JOB |

Energies

Energy Value Units
SCF Done: -927.319212441 Eh
Zero-point correction 0.436626 Eh
Thermal correction to Energy 0.460662 Eh
Thermal correction to Enthalpy 0.461606 Eh
Thermal correction to Gibbs Free Energy 0.381468 Eh
Sum of electronic and zero-point Energies -926.882586 Eh
Sum of electronic and thermal Energies -926.858551 Eh
Sum of electronic and thermal Enthalpies -926.857606 Eh
Sum of electronic and thermal Free Energies -926.937744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2957 0.3767 1.0062 3.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6354 -124.8532 -122.8459 -9.4551 -0.7432 -1.8715

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