GENERAL INFO

Title: 000291968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O4
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: -574.169203395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2931 -0.3884 -0.0512 1.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9590 -65.4091 -65.4221 3.8851 -2.5345 5.8882

JOB |

Energies

Energy Value Units
SCF Done: -574.169205865 Eh
Zero-point correction 0.185517 Eh
Thermal correction to Energy 0.198181 Eh
Thermal correction to Enthalpy 0.199125 Eh
Thermal correction to Gibbs Free Energy 0.143947 Eh
Sum of electronic and zero-point Energies -573.983689 Eh
Sum of electronic and thermal Energies -573.971025 Eh
Sum of electronic and thermal Enthalpies -573.970081 Eh
Sum of electronic and thermal Free Energies -574.025259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3010 0.3592 -0.0626 1.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7392 -66.4464 -64.4738 4.1493 2.1482 -5.7961

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