GENERAL INFO

Title: 000095332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -573.903147887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6856 -1.2296 -2.2177 5.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1133 -77.4016 -67.7491 1.3157 4.9161 5.4891

JOB |

Energies

Energy Value Units
SCF Done: -573.903078053 Eh
Zero-point correction 0.172318 Eh
Thermal correction to Energy 0.182810 Eh
Thermal correction to Enthalpy 0.183754 Eh
Thermal correction to Gibbs Free Energy 0.135939 Eh
Sum of electronic and zero-point Energies -573.730760 Eh
Sum of electronic and thermal Energies -573.720268 Eh
Sum of electronic and thermal Enthalpies -573.719324 Eh
Sum of electronic and thermal Free Energies -573.767139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9093 -2.8176 2.2717 5.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5026 -77.9672 -68.2578 -1.0104 7.0069 -3.4043

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