GENERAL INFO

Title: 000160576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -888.175961524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -2.9224 0.4157 2.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4987 -130.0983 -115.1182 -0.0099 -0.0361 2.4036

JOB |

Energies

Energy Value Units
SCF Done: -888.175945508 Eh
Zero-point correction 0.408503 Eh
Thermal correction to Energy 0.432511 Eh
Thermal correction to Enthalpy 0.433455 Eh
Thermal correction to Gibbs Free Energy 0.347676 Eh
Sum of electronic and zero-point Energies -887.767442 Eh
Sum of electronic and thermal Energies -887.743435 Eh
Sum of electronic and thermal Enthalpies -887.742491 Eh
Sum of electronic and thermal Free Energies -887.828269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.9516 0.0359 2.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5000 -130.5636 -114.7492 -0.0021 -0.0394 0.2683

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