GENERAL INFO

Title: 000140841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -424.996233521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3359 1.4531 -0.1604 1.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0844 -51.2193 -58.0580 -0.5317 3.9156 1.2131

JOB |

Energies

Energy Value Units
SCF Done: -424.996260146 Eh
Zero-point correction 0.197253 Eh
Thermal correction to Energy 0.209377 Eh
Thermal correction to Enthalpy 0.210321 Eh
Thermal correction to Gibbs Free Energy 0.156969 Eh
Sum of electronic and zero-point Energies -424.799007 Eh
Sum of electronic and thermal Energies -424.786883 Eh
Sum of electronic and thermal Enthalpies -424.785939 Eh
Sum of electronic and thermal Free Energies -424.839291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6836 1.3264 0.1537 1.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8005 -51.6257 -58.0219 0.6748 3.4907 -2.2104

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