GENERAL INFO

Title: 000016006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 3
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: -727.320011623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9044 -2.2568 0.2552 2.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8817 -88.4718 -96.6923 4.7165 -1.5637 -0.9353

JOB |

Energies

Energy Value Units
SCF Done: -727.319977762 Eh
Zero-point correction 0.217181 Eh
Thermal correction to Energy 0.231594 Eh
Thermal correction to Enthalpy 0.232539 Eh
Thermal correction to Gibbs Free Energy 0.173490 Eh
Sum of electronic and zero-point Energies -727.102797 Eh
Sum of electronic and thermal Energies -727.088383 Eh
Sum of electronic and thermal Enthalpies -727.087439 Eh
Sum of electronic and thermal Free Energies -727.146487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9901 2.1962 -0.0270 2.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2537 -88.4051 -96.8370 -3.6916 0.0597 0.1372

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