GENERAL INFO

Title: 000162500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101331
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: -423.830520024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1765 -0.9004 -1.4350 2.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2770 -54.6611 -57.1077 4.4399 2.9330 -3.9982

JOB |

Energies

Energy Value Units
SCF Done: -423.830533133 Eh
Zero-point correction 0.175566 Eh
Thermal correction to Energy 0.185999 Eh
Thermal correction to Enthalpy 0.186943 Eh
Thermal correction to Gibbs Free Energy 0.138043 Eh
Sum of electronic and zero-point Energies -423.654967 Eh
Sum of electronic and thermal Energies -423.644534 Eh
Sum of electronic and thermal Enthalpies -423.643590 Eh
Sum of electronic and thermal Free Energies -423.692490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2402 0.7511 -1.4668 2.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6992 -54.0598 -57.4536 4.3040 -3.9104 3.5420

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