GENERAL INFO

Title: 000226122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O3
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: -613.178421001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2546 -1.1146 2.5680 3.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7334 -74.8515 -77.1962 2.5777 -1.0894 0.7225

JOB |

Energies

Energy Value Units
SCF Done: -613.178414262 Eh
Zero-point correction 0.198420 Eh
Thermal correction to Energy 0.211352 Eh
Thermal correction to Enthalpy 0.212296 Eh
Thermal correction to Gibbs Free Energy 0.158507 Eh
Sum of electronic and zero-point Energies -612.979994 Eh
Sum of electronic and thermal Energies -612.967062 Eh
Sum of electronic and thermal Enthalpies -612.966118 Eh
Sum of electronic and thermal Free Energies -613.019908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3255 2.7103 -0.5557 3.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8272 -76.9614 -75.2231 -2.6944 -1.4899 0.8423

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