GENERAL INFO

Title: 000084249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54978
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: -422.625597089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6589 1.2331 -0.7525 3.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5630 -56.8769 -52.7347 -5.7059 1.4178 -0.8933

JOB |

Energies

Energy Value Units
SCF Done: -422.625602235 Eh
Zero-point correction 0.154446 Eh
Thermal correction to Energy 0.164353 Eh
Thermal correction to Enthalpy 0.165298 Eh
Thermal correction to Gibbs Free Energy 0.118771 Eh
Sum of electronic and zero-point Energies -422.471156 Eh
Sum of electronic and thermal Energies -422.461249 Eh
Sum of electronic and thermal Enthalpies -422.460305 Eh
Sum of electronic and thermal Free Energies -422.506831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5691 -1.2976 0.9346 3.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0873 -57.4016 -53.1359 5.6520 -1.5895 -0.2019

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