GENERAL INFO

Title: 000083354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -613.159357239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2344 2.2414 0.0346 2.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5040 -74.8035 -78.7196 8.7023 -0.0409 0.2874

JOB |

Energies

Energy Value Units
SCF Done: -613.159329298 Eh
Zero-point correction 0.197537 Eh
Thermal correction to Energy 0.211108 Eh
Thermal correction to Enthalpy 0.212052 Eh
Thermal correction to Gibbs Free Energy 0.155522 Eh
Sum of electronic and zero-point Energies -612.961793 Eh
Sum of electronic and thermal Energies -612.948221 Eh
Sum of electronic and thermal Enthalpies -612.947277 Eh
Sum of electronic and thermal Free Energies -613.003808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1199 -2.2509 0.0042 2.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6238 -75.5489 -78.7291 -7.8632 -0.0098 0.0332

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