GENERAL INFO

Title: 000290301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O3
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: -573.894096092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6390 -1.2694 -1.0124 2.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5566 -73.7192 -66.1273 1.2886 -3.2582 5.2003

JOB |

Energies

Energy Value Units
SCF Done: -573.894090778 Eh
Zero-point correction 0.171418 Eh
Thermal correction to Energy 0.181847 Eh
Thermal correction to Enthalpy 0.182791 Eh
Thermal correction to Gibbs Free Energy 0.133806 Eh
Sum of electronic and zero-point Energies -573.722673 Eh
Sum of electronic and thermal Energies -573.712244 Eh
Sum of electronic and thermal Enthalpies -573.711299 Eh
Sum of electronic and thermal Free Energies -573.760285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6338 -1.1769 -1.1257 2.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4548 -64.6536 -75.8876 0.9198 1.0444 2.3767

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