GENERAL INFO

Title: 000169232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -423.852556597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6138 4.3696 -0.6747 5.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9647 -58.6107 -52.8345 6.6684 -1.2062 0.9720

JOB |

Energies

Energy Value Units
SCF Done: -423.852529789 Eh
Zero-point correction 0.178583 Eh
Thermal correction to Energy 0.188214 Eh
Thermal correction to Enthalpy 0.189159 Eh
Thermal correction to Gibbs Free Energy 0.144305 Eh
Sum of electronic and zero-point Energies -423.673946 Eh
Sum of electronic and thermal Energies -423.664315 Eh
Sum of electronic and thermal Enthalpies -423.663371 Eh
Sum of electronic and thermal Free Energies -423.708225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4497 -4.4595 0.7016 5.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8618 -59.4473 -52.8942 -7.1150 1.3473 1.2146

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