GENERAL INFO

Title: 000227632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143033
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: -773.751875417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9182 -1.6010 0.6219 1.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9304 -117.0803 -102.3321 0.5521 -3.0823 7.3287

JOB |

Energies

Energy Value Units
SCF Done: -773.751764619 Eh
Zero-point correction 0.375242 Eh
Thermal correction to Energy 0.395303 Eh
Thermal correction to Enthalpy 0.396247 Eh
Thermal correction to Gibbs Free Energy 0.324906 Eh
Sum of electronic and zero-point Energies -773.376522 Eh
Sum of electronic and thermal Energies -773.356462 Eh
Sum of electronic and thermal Enthalpies -773.355518 Eh
Sum of electronic and thermal Free Energies -773.426858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9314 0.5074 -1.6328 1.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5246 -102.2477 -117.4384 0.9371 2.5489 6.3181

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