GENERAL INFO

Title: 000137439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 3
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: -853.385654065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9058 -0.1595 -0.7817 3.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0725 -107.3139 -122.5996 0.2563 4.2677 -3.9245

JOB |

Energies

Energy Value Units
SCF Done: -853.385638917 Eh
Zero-point correction 0.451501 Eh
Thermal correction to Energy 0.476727 Eh
Thermal correction to Enthalpy 0.477671 Eh
Thermal correction to Gibbs Free Energy 0.392241 Eh
Sum of electronic and zero-point Energies -852.934138 Eh
Sum of electronic and thermal Energies -852.908912 Eh
Sum of electronic and thermal Enthalpies -852.907968 Eh
Sum of electronic and thermal Free Energies -852.993397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8977 0.2596 -0.7844 3.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5030 -107.6372 -122.4316 1.4610 -4.3635 4.5464

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