GENERAL INFO

Title: 000256361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162894
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: -773.750825837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8798 -2.0032 -0.2457 2.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7788 -101.2931 -106.0042 0.6623 11.3808 1.5346

JOB |

Energies

Energy Value Units
SCF Done: -773.750811987 Eh
Zero-point correction 0.378132 Eh
Thermal correction to Energy 0.398479 Eh
Thermal correction to Enthalpy 0.399423 Eh
Thermal correction to Gibbs Free Energy 0.325525 Eh
Sum of electronic and zero-point Energies -773.372680 Eh
Sum of electronic and thermal Energies -773.352333 Eh
Sum of electronic and thermal Enthalpies -773.351389 Eh
Sum of electronic and thermal Free Energies -773.425287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4274 1.2858 0.2479 2.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3060 -101.0294 -107.8327 0.9186 -10.3748 4.8512

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