GENERAL INFO

Title: 000231756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O3
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: -534.678828142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5182 -1.1897 0.0048 1.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1639 -55.3516 -66.3356 2.4120 -0.0715 -0.1552

JOB |

Energies

Energy Value Units
SCF Done: -534.678828607 Eh
Zero-point correction 0.142963 Eh
Thermal correction to Energy 0.153360 Eh
Thermal correction to Enthalpy 0.154304 Eh
Thermal correction to Gibbs Free Energy 0.106432 Eh
Sum of electronic and zero-point Energies -534.535866 Eh
Sum of electronic and thermal Energies -534.525468 Eh
Sum of electronic and thermal Enthalpies -534.524524 Eh
Sum of electronic and thermal Free Energies -534.572397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5228 1.1877 0.0005 1.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1602 -55.3904 -66.3383 -2.3722 0.0007 -0.0024

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