GENERAL INFO

Title: 000234836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137904
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: -613.163598170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1360 -5.5409 0.2529 5.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2708 -76.9888 -78.7390 -1.6649 0.4065 0.3933

JOB |

Energies

Energy Value Units
SCF Done: -613.163600220 Eh
Zero-point correction 0.198548 Eh
Thermal correction to Energy 0.211283 Eh
Thermal correction to Enthalpy 0.212227 Eh
Thermal correction to Gibbs Free Energy 0.159271 Eh
Sum of electronic and zero-point Energies -612.965052 Eh
Sum of electronic and thermal Energies -612.952318 Eh
Sum of electronic and thermal Enthalpies -612.951373 Eh
Sum of electronic and thermal Free Energies -613.004329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1746 -5.5316 0.0026 5.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1144 -77.3872 -78.7246 1.6805 -0.0371 0.0014

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