GENERAL INFO

Title: 000185877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110824
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: -727.337606879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6244 -0.8203 -1.5026 2.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1616 -82.9915 -100.3814 2.0536 4.9490 -2.9724

JOB |

Energies

Energy Value Units
SCF Done: -727.337608765 Eh
Zero-point correction 0.217591 Eh
Thermal correction to Energy 0.231563 Eh
Thermal correction to Enthalpy 0.232508 Eh
Thermal correction to Gibbs Free Energy 0.175524 Eh
Sum of electronic and zero-point Energies -727.120018 Eh
Sum of electronic and thermal Energies -727.106045 Eh
Sum of electronic and thermal Enthalpies -727.105101 Eh
Sum of electronic and thermal Free Energies -727.162084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6599 0.9123 -1.4077 2.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1467 -82.9035 -100.7420 2.3842 -3.6597 3.3871

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