GENERAL INFO

Title: 000196084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118306
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: -422.573220708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1475 -1.7560 -1.2303 4.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4790 -59.1659 -49.9658 7.1535 -3.8871 -1.6748

JOB |

Energies

Energy Value Units
SCF Done: -422.573225942 Eh
Zero-point correction 0.152787 Eh
Thermal correction to Energy 0.162867 Eh
Thermal correction to Enthalpy 0.163811 Eh
Thermal correction to Gibbs Free Energy 0.116585 Eh
Sum of electronic and zero-point Energies -422.420439 Eh
Sum of electronic and thermal Energies -422.410359 Eh
Sum of electronic and thermal Enthalpies -422.409415 Eh
Sum of electronic and thermal Free Energies -422.456641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4028 1.1799 1.0107 4.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7207 -61.1621 -49.4520 -8.6470 2.3178 -1.7380

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