GENERAL INFO

Title: 000092236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60152
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: -727.338476544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5039 1.4380 1.6240 2.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1652 -82.1705 -99.9620 4.9026 8.3775 -0.1104

JOB |

Energies

Energy Value Units
SCF Done: -727.338521898 Eh
Zero-point correction 0.217525 Eh
Thermal correction to Energy 0.231475 Eh
Thermal correction to Enthalpy 0.232419 Eh
Thermal correction to Gibbs Free Energy 0.175461 Eh
Sum of electronic and zero-point Energies -727.120997 Eh
Sum of electronic and thermal Energies -727.107047 Eh
Sum of electronic and thermal Enthalpies -727.106103 Eh
Sum of electronic and thermal Free Energies -727.163061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4447 1.5349 -1.5509 2.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5070 -81.2279 -100.6829 -5.1594 7.3104 0.3932

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