GENERAL INFO

Title: 000069988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -496.568861815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0453 -1.6596 0.0016 1.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3528 -36.0644 -62.1771 -3.5116 0.0030 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -496.568852476 Eh
Zero-point correction 0.136734 Eh
Thermal correction to Energy 0.146415 Eh
Thermal correction to Enthalpy 0.147359 Eh
Thermal correction to Gibbs Free Energy 0.102428 Eh
Sum of electronic and zero-point Energies -496.432119 Eh
Sum of electronic and thermal Energies -496.422438 Eh
Sum of electronic and thermal Enthalpies -496.421493 Eh
Sum of electronic and thermal Free Energies -496.466425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0847 -1.6582 0.0016 1.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1750 -36.4659 -62.1770 -4.1652 0.0030 -0.0008

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