GENERAL INFO

Title: 000251531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154943
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: -727.303262386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7024 2.0424 2.0745 2.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3957 -94.4800 -91.5265 0.9363 9.6249 2.8594

JOB |

Energies

Energy Value Units
SCF Done: -727.303263933 Eh
Zero-point correction 0.217705 Eh
Thermal correction to Energy 0.231750 Eh
Thermal correction to Enthalpy 0.232694 Eh
Thermal correction to Gibbs Free Energy 0.173508 Eh
Sum of electronic and zero-point Energies -727.085559 Eh
Sum of electronic and thermal Energies -727.071514 Eh
Sum of electronic and thermal Enthalpies -727.070570 Eh
Sum of electronic and thermal Free Energies -727.129756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9493 -2.8395 0.0762 2.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5389 -90.7919 -96.6341 -5.6023 -3.8451 0.1152

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