GENERAL INFO

Title: 000227178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O2
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: -422.611949907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6036 -1.8036 -1.1676 2.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7050 -52.0870 -52.1047 -6.0949 -1.7260 0.5611

JOB |

Energies

Energy Value Units
SCF Done: -422.611950519 Eh
Zero-point correction 0.156091 Eh
Thermal correction to Energy 0.165323 Eh
Thermal correction to Enthalpy 0.166267 Eh
Thermal correction to Gibbs Free Energy 0.120647 Eh
Sum of electronic and zero-point Energies -422.455860 Eh
Sum of electronic and thermal Energies -422.446627 Eh
Sum of electronic and thermal Enthalpies -422.445683 Eh
Sum of electronic and thermal Free Energies -422.491303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5695 1.8867 -1.0793 2.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9999 -52.1528 -52.2091 -5.9686 1.2973 -0.4703

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