GENERAL INFO

Title: 000007690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4187
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: -573.904970291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2892 1.2386 1.4931 1.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0598 -64.0189 -75.7776 7.0818 -0.1192 2.2693

JOB |

Energies

Energy Value Units
SCF Done: -573.904972998 Eh
Zero-point correction 0.170990 Eh
Thermal correction to Energy 0.181700 Eh
Thermal correction to Enthalpy 0.182644 Eh
Thermal correction to Gibbs Free Energy 0.133158 Eh
Sum of electronic and zero-point Energies -573.733983 Eh
Sum of electronic and thermal Energies -573.723273 Eh
Sum of electronic and thermal Enthalpies -573.722329 Eh
Sum of electronic and thermal Free Energies -573.771815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3071 -1.2935 -1.4422 1.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7745 -64.2345 -75.9155 -6.8970 0.2405 1.7698

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