GENERAL INFO

Title: 000232626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138974
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: -728.709259236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4338 1.4468 0.4346 2.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3977 -93.4950 -89.5895 6.6964 3.6971 6.1297

JOB |

Energies

Energy Value Units
SCF Done: -728.709232182 Eh
Zero-point correction 0.254202 Eh
Thermal correction to Energy 0.269814 Eh
Thermal correction to Enthalpy 0.270758 Eh
Thermal correction to Gibbs Free Energy 0.209479 Eh
Sum of electronic and zero-point Energies -728.455031 Eh
Sum of electronic and thermal Energies -728.439418 Eh
Sum of electronic and thermal Enthalpies -728.438474 Eh
Sum of electronic and thermal Free Energies -728.499753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4130 -1.5382 -0.1273 2.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1020 -89.7270 -92.8906 -7.1083 -2.8184 6.6093

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