GENERAL INFO

Title: 000274473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O3
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: -611.949715248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1532 0.3711 1.1634 6.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9364 -86.4183 -68.9754 1.3434 -1.5180 1.6670

JOB |

Energies

Energy Value Units
SCF Done: -611.949729582 Eh
Zero-point correction 0.179699 Eh
Thermal correction to Energy 0.189725 Eh
Thermal correction to Enthalpy 0.190669 Eh
Thermal correction to Gibbs Free Energy 0.144387 Eh
Sum of electronic and zero-point Energies -611.770030 Eh
Sum of electronic and thermal Energies -611.760004 Eh
Sum of electronic and thermal Enthalpies -611.759060 Eh
Sum of electronic and thermal Free Energies -611.805343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1831 0.2426 -1.0311 6.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2514 -86.5552 -68.8712 -1.3708 -1.2854 -1.0087

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