GENERAL INFO

Title: 000151241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94513
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: -422.637646542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8603 0.0228 1.0282 2.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9069 -52.7512 -57.2531 -0.0940 -4.4404 -0.0947

JOB |

Energies

Energy Value Units
SCF Done: -422.637648322 Eh
Zero-point correction 0.157608 Eh
Thermal correction to Energy 0.165792 Eh
Thermal correction to Enthalpy 0.166737 Eh
Thermal correction to Gibbs Free Energy 0.124440 Eh
Sum of electronic and zero-point Energies -422.480040 Eh
Sum of electronic and thermal Energies -422.471856 Eh
Sum of electronic and thermal Enthalpies -422.470912 Eh
Sum of electronic and thermal Free Energies -422.513208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8465 -0.2102 1.0323 2.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8600 -52.9331 -57.2277 -0.8733 4.2948 0.9079

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