GENERAL INFO

Title: 000170021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -497.794116591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9113 -2.3919 -2.0073 3.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1605 -61.8577 -59.8386 -3.2425 2.2169 -2.9955

JOB |

Energies

Energy Value Units
SCF Done: -497.794046940 Eh
Zero-point correction 0.162868 Eh
Thermal correction to Energy 0.171440 Eh
Thermal correction to Enthalpy 0.172384 Eh
Thermal correction to Gibbs Free Energy 0.128285 Eh
Sum of electronic and zero-point Energies -497.631179 Eh
Sum of electronic and thermal Energies -497.622607 Eh
Sum of electronic and thermal Enthalpies -497.621663 Eh
Sum of electronic and thermal Free Energies -497.665762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9236 1.9046 -2.4701 3.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2141 -60.4966 -61.3222 -3.6816 -1.4811 3.2589

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