GENERAL INFO

Title: 000237640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144330
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: -497.798089003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5862 0.8212 -2.3437 3.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9317 -61.6858 -59.3255 10.7290 -5.0718 -1.2370

JOB |

Energies

Energy Value Units
SCF Done: -497.798106518 Eh
Zero-point correction 0.159937 Eh
Thermal correction to Energy 0.170166 Eh
Thermal correction to Enthalpy 0.171110 Eh
Thermal correction to Gibbs Free Energy 0.122865 Eh
Sum of electronic and zero-point Energies -497.638170 Eh
Sum of electronic and thermal Energies -497.627941 Eh
Sum of electronic and thermal Enthalpies -497.626997 Eh
Sum of electronic and thermal Free Energies -497.675242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5122 1.0214 2.3453 3.5854

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1443 -62.5610 -59.4451 -10.7917 -4.8189 1.0086

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