GENERAL INFO

Title: 000003473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 4
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: -963.029527172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6448 -1.8440 2.5508 4.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5525 -115.5197 -134.2835 -2.0535 7.5474 7.0849

JOB |

Energies

Energy Value Units
SCF Done: -963.029393145 Eh
Zero-point correction 0.396367 Eh
Thermal correction to Energy 0.420773 Eh
Thermal correction to Enthalpy 0.421718 Eh
Thermal correction to Gibbs Free Energy 0.336159 Eh
Sum of electronic and zero-point Energies -962.633027 Eh
Sum of electronic and thermal Energies -962.608620 Eh
Sum of electronic and thermal Enthalpies -962.607675 Eh
Sum of electronic and thermal Free Energies -962.693234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6387 0.7548 3.0610 4.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0161 -119.3210 -130.9367 4.3057 5.4196 -10.3113

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