GENERAL INFO

Title: 000250537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O3
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: -774.929245240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7303 -0.0418 -0.2290 0.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5310 -107.2694 -107.1135 -8.8398 -0.5466 3.8699

JOB |

Energies

Energy Value Units
SCF Done: -774.929202772 Eh
Zero-point correction 0.397925 Eh
Thermal correction to Energy 0.420704 Eh
Thermal correction to Enthalpy 0.421648 Eh
Thermal correction to Gibbs Free Energy 0.338249 Eh
Sum of electronic and zero-point Energies -774.531278 Eh
Sum of electronic and thermal Energies -774.508499 Eh
Sum of electronic and thermal Enthalpies -774.507554 Eh
Sum of electronic and thermal Free Energies -774.590954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7321 -0.1806 0.1380 0.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3820 -103.5003 -111.1383 6.6593 5.7985 -0.2438

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