GENERAL INFO

Title: 000221946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O3
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: -812.985393464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8769 0.3579 2.1173 2.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6169 -99.8304 -116.1908 -0.3098 -5.6343 1.7295

JOB |

Energies

Energy Value Units
SCF Done: -812.985431908 Eh
Zero-point correction 0.407552 Eh
Thermal correction to Energy 0.427825 Eh
Thermal correction to Enthalpy 0.428769 Eh
Thermal correction to Gibbs Free Energy 0.355823 Eh
Sum of electronic and zero-point Energies -812.577880 Eh
Sum of electronic and thermal Energies -812.557607 Eh
Sum of electronic and thermal Enthalpies -812.556663 Eh
Sum of electronic and thermal Free Energies -812.629609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7113 0.5530 2.1373 2.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6103 -101.7231 -116.1094 -5.7704 -5.8946 0.0605

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