GENERAL INFO

Title: 000105384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -812.777585953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3468 -0.9013 1.1480 1.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3402 -117.0463 -114.5051 -3.5709 1.6248 4.1175

JOB |

Energies

Energy Value Units
SCF Done: -812.777477436 Eh
Zero-point correction 0.389490 Eh
Thermal correction to Energy 0.410194 Eh
Thermal correction to Enthalpy 0.411138 Eh
Thermal correction to Gibbs Free Energy 0.336024 Eh
Sum of electronic and zero-point Energies -812.387987 Eh
Sum of electronic and thermal Energies -812.367283 Eh
Sum of electronic and thermal Enthalpies -812.366339 Eh
Sum of electronic and thermal Free Energies -812.441453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3431 -0.4047 1.4032 1.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2028 -111.4505 -120.0567 -0.7162 -4.4261 0.2487

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