GENERAL INFO

Title: 000118123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 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: -740.225262903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5009 -0.0480 -0.0520 0.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0441 -120.1122 -101.8874 -1.9502 0.5809 -3.0056

JOB |

Energies

Energy Value Units
SCF Done: -740.225239107 Eh
Zero-point correction 0.444961 Eh
Thermal correction to Energy 0.468143 Eh
Thermal correction to Enthalpy 0.469087 Eh
Thermal correction to Gibbs Free Energy 0.389065 Eh
Sum of electronic and zero-point Energies -739.780278 Eh
Sum of electronic and thermal Energies -739.757096 Eh
Sum of electronic and thermal Enthalpies -739.756152 Eh
Sum of electronic and thermal Free Energies -739.836174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5015 0.0605 -0.0304 0.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1378 -118.7247 -103.2027 -1.5043 -1.2579 -5.5990

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