GENERAL INFO

Title: 000093896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64863
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: -812.777696634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5531 -0.5243 -1.4071 1.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6134 -114.1991 -118.7601 -2.9668 -0.9664 -8.5895

JOB |

Energies

Energy Value Units
SCF Done: -812.777717410 Eh
Zero-point correction 0.391092 Eh
Thermal correction to Energy 0.412418 Eh
Thermal correction to Enthalpy 0.413362 Eh
Thermal correction to Gibbs Free Energy 0.335329 Eh
Sum of electronic and zero-point Energies -812.386625 Eh
Sum of electronic and thermal Energies -812.365300 Eh
Sum of electronic and thermal Enthalpies -812.364355 Eh
Sum of electronic and thermal Free Energies -812.442389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6413 0.2634 -1.4423 1.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4356 -114.0390 -119.8767 -1.2042 -0.8121 8.1727

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