GENERAL INFO

Title: 000234615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O3
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: -497.774342563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5667 2.4356 0.7120 2.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4811 -58.9351 -63.0505 -5.2573 1.3403 3.1989

JOB |

Energies

Energy Value Units
SCF Done: -497.774335311 Eh
Zero-point correction 0.156741 Eh
Thermal correction to Energy 0.168463 Eh
Thermal correction to Enthalpy 0.169407 Eh
Thermal correction to Gibbs Free Energy 0.117431 Eh
Sum of electronic and zero-point Energies -497.617594 Eh
Sum of electronic and thermal Energies -497.605873 Eh
Sum of electronic and thermal Enthalpies -497.604928 Eh
Sum of electronic and thermal Free Energies -497.656905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7875 2.4732 -0.1507 2.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4902 -58.5996 -64.3875 3.5515 1.6255 -2.3443

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