GENERAL INFO

Title: 000215106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O2
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: -423.838387048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8322 1.3422 -0.0014 1.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9168 -60.3933 -54.2412 -1.8891 0.0047 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -423.838378717 Eh
Zero-point correction 0.177278 Eh
Thermal correction to Energy 0.187198 Eh
Thermal correction to Enthalpy 0.188142 Eh
Thermal correction to Gibbs Free Energy 0.140910 Eh
Sum of electronic and zero-point Energies -423.661101 Eh
Sum of electronic and thermal Energies -423.651181 Eh
Sum of electronic and thermal Enthalpies -423.650237 Eh
Sum of electronic and thermal Free Energies -423.697469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8514 -1.3302 -0.0009 1.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0690 -60.3287 -54.2413 -2.1106 -0.0036 -0.0025

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