GENERAL INFO

Title: 000107078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109091
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: -727.323721565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6345 -1.0913 0.5809 2.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9277 -101.3213 -89.0707 5.2256 3.6714 -2.9049

JOB |

Energies

Energy Value Units
SCF Done: -727.323613217 Eh
Zero-point correction 0.217560 Eh
Thermal correction to Energy 0.231247 Eh
Thermal correction to Enthalpy 0.232191 Eh
Thermal correction to Gibbs Free Energy 0.176641 Eh
Sum of electronic and zero-point Energies -727.106053 Eh
Sum of electronic and thermal Energies -727.092366 Eh
Sum of electronic and thermal Enthalpies -727.091422 Eh
Sum of electronic and thermal Free Energies -727.146972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6587 -0.8279 0.8469 2.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5678 -102.3960 -88.6345 4.6153 2.2395 -1.3229

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