GENERAL INFO

Title: 000229996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O3
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: -773.713539337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0561 2.0230 1.0961 2.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9072 -107.5662 -105.7259 -6.8924 -2.4242 0.9742

JOB |

Energies

Energy Value Units
SCF Done: -773.713493678 Eh
Zero-point correction 0.375152 Eh
Thermal correction to Energy 0.396049 Eh
Thermal correction to Enthalpy 0.396993 Eh
Thermal correction to Gibbs Free Energy 0.322447 Eh
Sum of electronic and zero-point Energies -773.338342 Eh
Sum of electronic and thermal Energies -773.317445 Eh
Sum of electronic and thermal Enthalpies -773.316501 Eh
Sum of electronic and thermal Free Energies -773.391046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1115 -2.1363 -0.8490 2.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9297 -108.5132 -106.0349 6.7298 1.2375 0.7786

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