GENERAL INFO

Title: 000270582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172748
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: -611.939160540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2639 1.1859 -0.1503 3.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5187 -71.5528 -76.1243 -2.0969 0.1485 0.2969

JOB |

Energies

Energy Value Units
SCF Done: -611.939168819 Eh
Zero-point correction 0.176389 Eh
Thermal correction to Energy 0.187517 Eh
Thermal correction to Enthalpy 0.188461 Eh
Thermal correction to Gibbs Free Energy 0.139208 Eh
Sum of electronic and zero-point Energies -611.762780 Eh
Sum of electronic and thermal Energies -611.751652 Eh
Sum of electronic and thermal Enthalpies -611.750708 Eh
Sum of electronic and thermal Free Energies -611.799961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2885 -1.1252 0.0428 3.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3298 -71.4860 -76.1164 1.9535 0.2012 -0.0248

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