GENERAL INFO

Title: 000140352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72787
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: -422.608375706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2981 1.5613 -0.8620 1.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3534 -55.2074 -54.0763 4.8059 -4.4829 3.2521

JOB |

Energies

Energy Value Units
SCF Done: -422.608391207 Eh
Zero-point correction 0.153379 Eh
Thermal correction to Energy 0.163236 Eh
Thermal correction to Enthalpy 0.164180 Eh
Thermal correction to Gibbs Free Energy 0.116182 Eh
Sum of electronic and zero-point Energies -422.455012 Eh
Sum of electronic and thermal Energies -422.445156 Eh
Sum of electronic and thermal Enthalpies -422.444211 Eh
Sum of electronic and thermal Free Energies -422.492209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2739 -1.6520 0.6822 1.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2018 -56.1284 -53.2714 -5.0720 3.8512 3.0488

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