GENERAL INFO

Title: 000182393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114910
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: -727.299997854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4237 0.2983 -1.5549 1.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9800 -99.4983 -88.6674 -5.7048 -10.0771 6.1579

JOB |

Energies

Energy Value Units
SCF Done: -727.299979424 Eh
Zero-point correction 0.216296 Eh
Thermal correction to Energy 0.230595 Eh
Thermal correction to Enthalpy 0.231540 Eh
Thermal correction to Gibbs Free Energy 0.173323 Eh
Sum of electronic and zero-point Energies -727.083684 Eh
Sum of electronic and thermal Energies -727.069384 Eh
Sum of electronic and thermal Enthalpies -727.068440 Eh
Sum of electronic and thermal Free Energies -727.126656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2865 -0.9071 1.3344 1.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8397 -102.0313 -88.3491 1.3569 10.1610 -0.0178

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