GENERAL INFO

Title: 000247392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8O3
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: -496.595372324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4427 -2.4456 0.7381 3.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7593 -61.3925 -59.8003 4.3715 -2.3195 0.9208

JOB |

Energies

Energy Value Units
SCF Done: -496.595386666 Eh
Zero-point correction 0.137217 Eh
Thermal correction to Energy 0.146064 Eh
Thermal correction to Enthalpy 0.147008 Eh
Thermal correction to Gibbs Free Energy 0.102972 Eh
Sum of electronic and zero-point Energies -496.458169 Eh
Sum of electronic and thermal Energies -496.449323 Eh
Sum of electronic and thermal Enthalpies -496.448379 Eh
Sum of electronic and thermal Free Energies -496.492415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4048 2.5902 -0.0155 3.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7160 -61.6276 -59.3045 4.4307 1.8247 -0.1931

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