GENERAL INFO

Title: 000129083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 O 2
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: -777.113307286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8335 -1.6123 0.6972 1.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1363 -119.8564 -111.5621 1.2827 -1.2639 3.1750

JOB |

Energies

Energy Value Units
SCF Done: -777.113217422 Eh
Zero-point correction 0.429723 Eh
Thermal correction to Energy 0.451281 Eh
Thermal correction to Enthalpy 0.452226 Eh
Thermal correction to Gibbs Free Energy 0.373392 Eh
Sum of electronic and zero-point Energies -776.683494 Eh
Sum of electronic and thermal Energies -776.661936 Eh
Sum of electronic and thermal Enthalpies -776.660992 Eh
Sum of electronic and thermal Free Energies -776.739825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8321 1.6641 0.5634 1.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9522 -120.3812 -111.0852 1.5658 1.2301 -2.4454

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