GENERAL INFO

Title: 000103553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 O 3
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: -892.698600419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2926 -1.9447 1.5248 3.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6301 -131.6947 -126.1746 -11.4096 8.9773 1.4861

JOB |

Energies

Energy Value Units
SCF Done: -892.698556728 Eh
Zero-point correction 0.482097 Eh
Thermal correction to Energy 0.508537 Eh
Thermal correction to Enthalpy 0.509482 Eh
Thermal correction to Gibbs Free Energy 0.419935 Eh
Sum of electronic and zero-point Energies -892.216459 Eh
Sum of electronic and thermal Energies -892.190019 Eh
Sum of electronic and thermal Enthalpies -892.189075 Eh
Sum of electronic and thermal Free Energies -892.278622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2888 -2.1300 -1.2603 3.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2966 -131.9390 -125.8122 12.7176 7.6001 -0.6451

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