GENERAL INFO

Title: 000062118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 2
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: -386.955553424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0204 -0.0171 0.2545 0.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0532 -47.3199 -52.9354 -0.2556 -8.3283 0.1985

JOB |

Energies

Energy Value Units
SCF Done: -386.955536988 Eh
Zero-point correction 0.192583 Eh
Thermal correction to Energy 0.203454 Eh
Thermal correction to Enthalpy 0.204398 Eh
Thermal correction to Gibbs Free Energy 0.156916 Eh
Sum of electronic and zero-point Energies -386.762954 Eh
Sum of electronic and thermal Energies -386.752083 Eh
Sum of electronic and thermal Enthalpies -386.751139 Eh
Sum of electronic and thermal Free Energies -386.798621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0258 0.0262 -0.2532 0.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6768 -47.3411 -53.2833 0.0018 8.2588 0.2869

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