GENERAL INFO

Title: 000163618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -422.613250543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2798 1.7840 0.1528 1.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0315 -58.8690 -52.9200 1.0212 -0.6287 -0.3038

JOB |

Energies

Energy Value Units
SCF Done: -422.613247806 Eh
Zero-point correction 0.151953 Eh
Thermal correction to Energy 0.162411 Eh
Thermal correction to Enthalpy 0.163356 Eh
Thermal correction to Gibbs Free Energy 0.115554 Eh
Sum of electronic and zero-point Energies -422.461295 Eh
Sum of electronic and thermal Energies -422.450836 Eh
Sum of electronic and thermal Enthalpies -422.449892 Eh
Sum of electronic and thermal Free Energies -422.497694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2972 1.4535 1.0413 1.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0631 -56.9453 -54.8814 1.2783 -0.3567 -2.8791

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