GENERAL INFO

Title: 000294586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O5
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: -763.435054138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4454 1.8235 -0.1577 2.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7964 -87.5012 -89.4426 -8.2923 1.5378 0.0369

JOB |

Energies

Energy Value Units
SCF Done: -763.435051696 Eh
Zero-point correction 0.205530 Eh
Thermal correction to Energy 0.221805 Eh
Thermal correction to Enthalpy 0.222749 Eh
Thermal correction to Gibbs Free Energy 0.160270 Eh
Sum of electronic and zero-point Energies -763.229522 Eh
Sum of electronic and thermal Energies -763.213247 Eh
Sum of electronic and thermal Enthalpies -763.212303 Eh
Sum of electronic and thermal Free Energies -763.274782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4554 -1.8164 0.1470 2.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9684 -87.2440 -89.4830 8.4536 -1.2808 0.2330

Report data Creative Commons License
This HTML file Creative Commons License