GENERAL INFO

Title: 000024426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 1
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: -348.609999540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2010 -0.3317 -1.2143 1.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4776 -45.9221 -50.4989 0.7785 1.4517 -0.8088

JOB |

Energies

Energy Value Units
SCF Done: -348.610000593 Eh
Zero-point correction 0.169287 Eh
Thermal correction to Energy 0.179746 Eh
Thermal correction to Enthalpy 0.180691 Eh
Thermal correction to Gibbs Free Energy 0.134199 Eh
Sum of electronic and zero-point Energies -348.440714 Eh
Sum of electronic and thermal Energies -348.430254 Eh
Sum of electronic and thermal Enthalpies -348.429310 Eh
Sum of electronic and thermal Free Energies -348.475801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2164 0.3162 1.2158 1.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3939 -45.9823 -50.5426 -0.8595 -1.4210 -0.7020

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