GENERAL INFO

Title: 000275482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O4
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: -802.418378662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6599 1.1051 -0.6199 1.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3534 -89.2519 -97.1548 3.2305 -6.9015 -4.0077

JOB |

Energies

Energy Value Units
SCF Done: -802.418367622 Eh
Zero-point correction 0.218996 Eh
Thermal correction to Energy 0.234959 Eh
Thermal correction to Enthalpy 0.235903 Eh
Thermal correction to Gibbs Free Energy 0.173470 Eh
Sum of electronic and zero-point Energies -802.199372 Eh
Sum of electronic and thermal Energies -802.183409 Eh
Sum of electronic and thermal Enthalpies -802.182465 Eh
Sum of electronic and thermal Free Energies -802.244897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6950 -0.9915 0.7578 1.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7641 -89.3073 -97.5813 -2.5882 6.4964 -5.0081

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