GENERAL INFO

Title: 000076247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47416
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: -497.809170169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9210 5.7079 0.1025 6.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2006 -64.7783 -55.9842 0.9333 2.1508 0.3316

JOB |

Energies

Energy Value Units
SCF Done: -497.809170874 Eh
Zero-point correction 0.159273 Eh
Thermal correction to Energy 0.169416 Eh
Thermal correction to Enthalpy 0.170360 Eh
Thermal correction to Gibbs Free Energy 0.123596 Eh
Sum of electronic and zero-point Energies -497.649898 Eh
Sum of electronic and thermal Energies -497.639755 Eh
Sum of electronic and thermal Enthalpies -497.638811 Eh
Sum of electronic and thermal Free Energies -497.685575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9487 -5.6942 -0.0664 6.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7666 -65.2915 -55.7678 -1.3366 -1.3461 0.3156

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