GENERAL INFO

Title: 000115782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 4
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: -728.705936256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3811 -0.3213 1.0095 2.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9252 -86.9024 -88.0275 -3.9491 -4.5481 3.5550

JOB |

Energies

Energy Value Units
SCF Done: -728.705821035 Eh
Zero-point correction 0.252427 Eh
Thermal correction to Energy 0.268494 Eh
Thermal correction to Enthalpy 0.269438 Eh
Thermal correction to Gibbs Free Energy 0.208232 Eh
Sum of electronic and zero-point Energies -728.453395 Eh
Sum of electronic and thermal Energies -728.437327 Eh
Sum of electronic and thermal Enthalpies -728.436383 Eh
Sum of electronic and thermal Free Energies -728.497589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2817 0.2884 1.2262 2.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4998 -82.8817 -90.8148 -4.3319 -0.5819 -2.0851

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