GENERAL INFO

Title: 000252023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154578
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: -534.673890219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3151 -2.2341 0.1073 3.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7377 -65.2685 -66.4444 -1.0567 -0.1553 0.0174

JOB |

Energies

Energy Value Units
SCF Done: -534.673879518 Eh
Zero-point correction 0.143134 Eh
Thermal correction to Energy 0.153318 Eh
Thermal correction to Enthalpy 0.154262 Eh
Thermal correction to Gibbs Free Energy 0.107227 Eh
Sum of electronic and zero-point Energies -534.530745 Eh
Sum of electronic and thermal Energies -534.520561 Eh
Sum of electronic and thermal Enthalpies -534.519617 Eh
Sum of electronic and thermal Free Energies -534.566653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1651 2.3821 -0.0098 3.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5300 -65.0867 -66.4435 0.2847 -0.0128 0.0295

Report data Creative Commons License
This HTML file Creative Commons License