GENERAL INFO

Title: 000133968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68043
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: -728.750543017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8744 4.7202 0.8115 4.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1426 -98.7884 -90.2355 2.8436 -1.8997 -6.7706

JOB |

Energies

Energy Value Units
SCF Done: -728.750579980 Eh
Zero-point correction 0.252398 Eh
Thermal correction to Energy 0.268641 Eh
Thermal correction to Enthalpy 0.269585 Eh
Thermal correction to Gibbs Free Energy 0.206083 Eh
Sum of electronic and zero-point Energies -728.498182 Eh
Sum of electronic and thermal Energies -728.481939 Eh
Sum of electronic and thermal Enthalpies -728.480995 Eh
Sum of electronic and thermal Free Energies -728.544497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1904 -4.7195 -0.1183 4.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1853 -100.3030 -88.0710 -3.5941 1.5879 -6.2297

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