GENERAL INFO

Title: 000236718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O3
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: -727.339306865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1938 0.7166 -0.7402 4.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6426 -76.3041 -96.7753 2.5216 -4.0744 -3.1610

JOB |

Energies

Energy Value Units
SCF Done: -727.339316339 Eh
Zero-point correction 0.217231 Eh
Thermal correction to Energy 0.231469 Eh
Thermal correction to Enthalpy 0.232413 Eh
Thermal correction to Gibbs Free Energy 0.174382 Eh
Sum of electronic and zero-point Energies -727.122086 Eh
Sum of electronic and thermal Energies -727.107848 Eh
Sum of electronic and thermal Enthalpies -727.106904 Eh
Sum of electronic and thermal Free Energies -727.164934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2890 0.1452 -0.4823 4.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1926 -77.3692 -97.4609 6.8484 -3.8495 0.7070

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