GENERAL INFO

Title: 000269579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163534
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: -728.740394246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8643 1.6108 2.5623 3.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0491 -75.7846 -93.1097 -2.5384 -5.9861 2.0946

JOB |

Energies

Energy Value Units
SCF Done: -728.740339587 Eh
Zero-point correction 0.258034 Eh
Thermal correction to Energy 0.271438 Eh
Thermal correction to Enthalpy 0.272382 Eh
Thermal correction to Gibbs Free Energy 0.218413 Eh
Sum of electronic and zero-point Energies -728.482306 Eh
Sum of electronic and thermal Energies -728.468902 Eh
Sum of electronic and thermal Enthalpies -728.467958 Eh
Sum of electronic and thermal Free Energies -728.521926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4571 2.6438 2.3309 3.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9008 -84.7014 -93.7048 -10.5389 -4.7913 -3.4775

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