GENERAL INFO

Title: 000169922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 3
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: -459.725755867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5104 -2.2445 0.4377 2.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7768 -53.7855 -57.8458 1.8000 -1.2705 0.3934

JOB |

Energies

Energy Value Units
SCF Done: -459.725775107 Eh
Zero-point correction 0.155222 Eh
Thermal correction to Energy 0.164829 Eh
Thermal correction to Enthalpy 0.165773 Eh
Thermal correction to Gibbs Free Energy 0.118427 Eh
Sum of electronic and zero-point Energies -459.570553 Eh
Sum of electronic and thermal Energies -459.560946 Eh
Sum of electronic and thermal Enthalpies -459.560002 Eh
Sum of electronic and thermal Free Energies -459.607348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4435 1.5855 1.6669 2.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7043 -55.1023 -57.2316 0.4490 1.9605 1.4238

Report data Creative Commons License
This HTML file Creative Commons License