GENERAL INFO

Title: 000284618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O4
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: -847.725323425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7108 0.4209 0.0782 2.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4002 -106.2065 -110.2436 0.8171 -3.9283 -3.8388

JOB |

Energies

Energy Value Units
SCF Done: -847.725296331 Eh
Zero-point correction 0.358241 Eh
Thermal correction to Energy 0.379187 Eh
Thermal correction to Enthalpy 0.380132 Eh
Thermal correction to Gibbs Free Energy 0.308635 Eh
Sum of electronic and zero-point Energies -847.367055 Eh
Sum of electronic and thermal Energies -847.346109 Eh
Sum of electronic and thermal Enthalpies -847.345165 Eh
Sum of electronic and thermal Free Energies -847.416661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6557 0.6906 0.0193 2.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1713 -105.6530 -110.9478 0.7198 2.1532 -4.8164

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