GENERAL INFO

Title: 000145684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 O 1
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: -701.924647123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7978 0.1521 0.5679 4.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7727 -109.2687 -107.3943 9.6780 0.2631 -3.6777

JOB |

Energies

Energy Value Units
SCF Done: -701.924662192 Eh
Zero-point correction 0.423336 Eh
Thermal correction to Energy 0.445196 Eh
Thermal correction to Enthalpy 0.446141 Eh
Thermal correction to Gibbs Free Energy 0.368515 Eh
Sum of electronic and zero-point Energies -701.501326 Eh
Sum of electronic and thermal Energies -701.479466 Eh
Sum of electronic and thermal Enthalpies -701.478522 Eh
Sum of electronic and thermal Free Energies -701.556148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7973 -0.1287 0.5764 4.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2558 -109.3786 -107.0796 9.9166 0.2618 3.6476

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