GENERAL INFO

Title: 000170335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 3
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: -697.599413012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0161 -0.6016 0.8079 1.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9990 -87.7779 -95.4113 -0.8211 7.9297 0.5482

JOB |

Energies

Energy Value Units
SCF Done: -697.599375441 Eh
Zero-point correction 0.363166 Eh
Thermal correction to Energy 0.383451 Eh
Thermal correction to Enthalpy 0.384395 Eh
Thermal correction to Gibbs Free Energy 0.313551 Eh
Sum of electronic and zero-point Energies -697.236210 Eh
Sum of electronic and thermal Energies -697.215925 Eh
Sum of electronic and thermal Enthalpies -697.214981 Eh
Sum of electronic and thermal Free Energies -697.285825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0716 -0.7562 -0.6618 1.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3094 -87.8224 -95.9513 1.2984 7.8054 -1.1050

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