GENERAL INFO

Title: 000279580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O4
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: -728.599754701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7155 -0.1711 -1.6574 1.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3892 -90.5331 -85.9820 1.2686 -1.6195 -2.6104

JOB |

Energies

Energy Value Units
SCF Done: -728.599766462 Eh
Zero-point correction 0.244858 Eh
Thermal correction to Energy 0.263086 Eh
Thermal correction to Enthalpy 0.264030 Eh
Thermal correction to Gibbs Free Energy 0.197374 Eh
Sum of electronic and zero-point Energies -728.354908 Eh
Sum of electronic and thermal Energies -728.336680 Eh
Sum of electronic and thermal Enthalpies -728.335736 Eh
Sum of electronic and thermal Free Energies -728.402392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7094 0.1949 -1.6569 1.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0305 -90.6119 -86.1013 -0.1720 -2.4350 -2.1399

Report data Creative Commons License
This HTML file Creative Commons License