GENERAL INFO

Title: 000263161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167870
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: -498.994688594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0072 -1.0376 0.4142 1.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1364 -62.1979 -63.7137 3.2253 2.0862 -5.6917

JOB |

Energies

Energy Value Units
SCF Done: -498.994712004 Eh
Zero-point correction 0.183581 Eh
Thermal correction to Energy 0.194183 Eh
Thermal correction to Enthalpy 0.195127 Eh
Thermal correction to Gibbs Free Energy 0.144542 Eh
Sum of electronic and zero-point Energies -498.811131 Eh
Sum of electronic and thermal Energies -498.800529 Eh
Sum of electronic and thermal Enthalpies -498.799585 Eh
Sum of electronic and thermal Free Energies -498.850170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1093 0.2896 -0.9736 1.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6229 -67.8390 -57.6477 -4.5213 0.9733 2.0382

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