GENERAL INFO

Title: 000138195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70383
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: -422.660800126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2741 1.9878 0.0902 5.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0596 -53.4771 -50.4841 -3.8402 -0.1889 -0.1299

JOB |

Energies

Energy Value Units
SCF Done: -422.660764483 Eh
Zero-point correction 0.160038 Eh
Thermal correction to Energy 0.167375 Eh
Thermal correction to Enthalpy 0.168319 Eh
Thermal correction to Gibbs Free Energy 0.128248 Eh
Sum of electronic and zero-point Energies -422.500726 Eh
Sum of electronic and thermal Energies -422.493390 Eh
Sum of electronic and thermal Enthalpies -422.492445 Eh
Sum of electronic and thermal Free Energies -422.532516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3014 0.0190 1.9157 5.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6379 -50.4790 -53.4075 0.0470 3.8507 -0.0335

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