GENERAL INFO

Title: 000075210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49235
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: -727.336527871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5857 -3.2029 1.1990 3.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3931 -83.7334 -99.5688 -2.1477 1.7420 3.7905

JOB |

Energies

Energy Value Units
SCF Done: -727.336584988 Eh
Zero-point correction 0.217360 Eh
Thermal correction to Energy 0.231575 Eh
Thermal correction to Enthalpy 0.232519 Eh
Thermal correction to Gibbs Free Energy 0.175692 Eh
Sum of electronic and zero-point Energies -727.119225 Eh
Sum of electronic and thermal Energies -727.105010 Eh
Sum of electronic and thermal Enthalpies -727.104066 Eh
Sum of electronic and thermal Free Energies -727.160893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7945 -3.1619 0.9969 3.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5762 -83.4270 -99.7311 -1.2471 -0.6632 4.7014

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