GENERAL INFO

Title: 000245424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O4
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: -650.169190008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3457 -2.5797 -0.9481 2.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1484 -75.8642 -76.8419 2.3517 2.4311 5.7552

JOB |

Energies

Energy Value Units
SCF Done: -650.169208464 Eh
Zero-point correction 0.198445 Eh
Thermal correction to Energy 0.210976 Eh
Thermal correction to Enthalpy 0.211921 Eh
Thermal correction to Gibbs Free Energy 0.157878 Eh
Sum of electronic and zero-point Energies -649.970764 Eh
Sum of electronic and thermal Energies -649.958232 Eh
Sum of electronic and thermal Enthalpies -649.957288 Eh
Sum of electronic and thermal Free Energies -650.011331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2704 2.7339 -0.3533 2.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8067 -71.0855 -81.3466 -2.3528 -1.0019 2.6015

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