GENERAL INFO

Title: 000027832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -575.077125491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3245 0.1058 -1.7242 2.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5160 -69.0131 -65.1934 4.1203 0.0184 3.7972

JOB |

Energies

Energy Value Units
SCF Done: -575.077117372 Eh
Zero-point correction 0.193814 Eh
Thermal correction to Energy 0.205889 Eh
Thermal correction to Enthalpy 0.206833 Eh
Thermal correction to Gibbs Free Energy 0.155056 Eh
Sum of electronic and zero-point Energies -574.883304 Eh
Sum of electronic and thermal Energies -574.871229 Eh
Sum of electronic and thermal Enthalpies -574.870284 Eh
Sum of electronic and thermal Free Energies -574.922061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2147 -0.2265 1.7918 2.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6292 -66.5257 -67.0855 -4.2404 -0.7981 -3.9355

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