GENERAL INFO

Title: 000093650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65024
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: -812.755067374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8920 -3.1056 -0.5392 5.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8680 -116.0088 -109.8489 -12.8659 -7.6914 6.7319

JOB |

Energies

Energy Value Units
SCF Done: -812.754985263 Eh
Zero-point correction 0.387287 Eh
Thermal correction to Energy 0.407376 Eh
Thermal correction to Enthalpy 0.408320 Eh
Thermal correction to Gibbs Free Energy 0.340185 Eh
Sum of electronic and zero-point Energies -812.367698 Eh
Sum of electronic and thermal Energies -812.347610 Eh
Sum of electronic and thermal Enthalpies -812.346665 Eh
Sum of electronic and thermal Free Energies -812.414800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7992 3.2596 0.0888 5.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0322 -114.3965 -111.6443 -14.2974 4.8151 -7.8585

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