GENERAL INFO

Title: 000263163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O3
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: -498.963476938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5980 -1.4989 0.8251 2.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0041 -61.8604 -62.9980 -3.9338 -1.2781 0.6744

JOB |

Energies

Energy Value Units
SCF Done: -498.963468232 Eh
Zero-point correction 0.185374 Eh
Thermal correction to Energy 0.194526 Eh
Thermal correction to Enthalpy 0.195470 Eh
Thermal correction to Gibbs Free Energy 0.151708 Eh
Sum of electronic and zero-point Energies -498.778094 Eh
Sum of electronic and thermal Energies -498.768943 Eh
Sum of electronic and thermal Enthalpies -498.767998 Eh
Sum of electronic and thermal Free Energies -498.811760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5495 1.5088 0.8963 2.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9718 -62.0443 -63.0432 -3.6998 1.1750 -0.6311

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