GENERAL INFO

Title: 000041892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27118
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: -727.312047507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0902 -0.9584 1.0155 1.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4474 -89.2525 -97.2480 10.0828 -5.4188 1.4259

JOB |

Energies

Energy Value Units
SCF Done: -727.312051393 Eh
Zero-point correction 0.219724 Eh
Thermal correction to Energy 0.232629 Eh
Thermal correction to Enthalpy 0.233573 Eh
Thermal correction to Gibbs Free Energy 0.180276 Eh
Sum of electronic and zero-point Energies -727.092327 Eh
Sum of electronic and thermal Energies -727.079423 Eh
Sum of electronic and thermal Enthalpies -727.078478 Eh
Sum of electronic and thermal Free Energies -727.131775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0848 0.9586 1.0159 1.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6368 -89.0207 -97.3099 9.9059 5.2178 -1.4008

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