GENERAL INFO

Title: 000284090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177775
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: -498.989162023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9707 0.4578 -0.9221 1.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3672 -66.3772 -58.7620 -12.1688 0.9798 -1.2288

JOB |

Energies

Energy Value Units
SCF Done: -498.989156855 Eh
Zero-point correction 0.183412 Eh
Thermal correction to Energy 0.194087 Eh
Thermal correction to Enthalpy 0.195031 Eh
Thermal correction to Gibbs Free Energy 0.144629 Eh
Sum of electronic and zero-point Energies -498.805745 Eh
Sum of electronic and thermal Energies -498.795070 Eh
Sum of electronic and thermal Enthalpies -498.794126 Eh
Sum of electronic and thermal Free Energies -498.844527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9687 0.4820 0.9118 1.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3156 -66.3781 -58.8789 12.1827 0.7324 1.3815

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