GENERAL INFO

Title: 000296282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14O3
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: -462.077508689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0960 -0.4479 -1.6892 2.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3285 -51.4991 -56.0733 1.5464 -1.0278 -2.7969

JOB |

Energies

Energy Value Units
SCF Done: -462.077503021 Eh
Zero-point correction 0.196411 Eh
Thermal correction to Energy 0.208575 Eh
Thermal correction to Enthalpy 0.209519 Eh
Thermal correction to Gibbs Free Energy 0.158718 Eh
Sum of electronic and zero-point Energies -461.881092 Eh
Sum of electronic and thermal Energies -461.868928 Eh
Sum of electronic and thermal Enthalpies -461.867984 Eh
Sum of electronic and thermal Free Energies -461.918785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1504 0.7580 1.5351 2.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4977 -51.8292 -55.2065 -0.9383 0.6621 -3.2484

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