GENERAL INFO

Title: 000088529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56435
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: -727.307590335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0161 -1.7932 1.3234 2.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1036 -87.3797 -89.8004 6.5076 -5.5013 -2.3308

JOB |

Energies

Energy Value Units
SCF Done: -727.307508255 Eh
Zero-point correction 0.216729 Eh
Thermal correction to Energy 0.231336 Eh
Thermal correction to Enthalpy 0.232280 Eh
Thermal correction to Gibbs Free Energy 0.171349 Eh
Sum of electronic and zero-point Energies -727.090779 Eh
Sum of electronic and thermal Energies -727.076173 Eh
Sum of electronic and thermal Enthalpies -727.075228 Eh
Sum of electronic and thermal Free Energies -727.136159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0593 1.9941 0.9490 2.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1955 -86.5234 -90.4707 7.1670 4.0613 1.8409

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