GENERAL INFO

Title: 000231754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139807
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: -574.156642207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0435 0.2318 -2.3525 3.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1089 -60.8681 -70.5605 -3.1736 -2.8597 1.7497

JOB |

Energies

Energy Value Units
SCF Done: -574.156624318 Eh
Zero-point correction 0.184163 Eh
Thermal correction to Energy 0.197201 Eh
Thermal correction to Enthalpy 0.198145 Eh
Thermal correction to Gibbs Free Energy 0.143662 Eh
Sum of electronic and zero-point Energies -573.972461 Eh
Sum of electronic and thermal Energies -573.959423 Eh
Sum of electronic and thermal Enthalpies -573.958479 Eh
Sum of electronic and thermal Free Energies -574.012962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1419 0.4012 2.2396 3.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2867 -60.6936 -70.0378 2.8070 -3.5516 -2.4619

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