GENERAL INFO

Title: 000154309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -572.602308613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9909 2.1129 2.9669 4.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3140 -65.4818 -73.1020 -2.3999 -9.0535 -0.0298

JOB |

Energies

Energy Value Units
SCF Done: -572.602317053 Eh
Zero-point correction 0.149129 Eh
Thermal correction to Energy 0.158718 Eh
Thermal correction to Enthalpy 0.159662 Eh
Thermal correction to Gibbs Free Energy 0.114290 Eh
Sum of electronic and zero-point Energies -572.453188 Eh
Sum of electronic and thermal Energies -572.443599 Eh
Sum of electronic and thermal Enthalpies -572.442655 Eh
Sum of electronic and thermal Free Energies -572.488027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8714 2.2344 -2.9557 4.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4641 -65.6758 -73.7412 2.4852 -8.5646 0.6132

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