GENERAL INFO

Title: 000100926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81154
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: -727.301624900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7121 0.1151 1.5503 1.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3942 -80.8456 -90.5804 -8.2821 8.5596 0.1772

JOB |

Energies

Energy Value Units
SCF Done: -727.301633712 Eh
Zero-point correction 0.215707 Eh
Thermal correction to Energy 0.229403 Eh
Thermal correction to Enthalpy 0.230347 Eh
Thermal correction to Gibbs Free Energy 0.175504 Eh
Sum of electronic and zero-point Energies -727.085926 Eh
Sum of electronic and thermal Energies -727.072231 Eh
Sum of electronic and thermal Enthalpies -727.071287 Eh
Sum of electronic and thermal Free Energies -727.126130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7392 0.1202 -1.5372 1.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2592 -80.7529 -90.9685 8.1951 8.4553 -0.2201

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