GENERAL INFO

Title: 000231448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140071
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: -728.692376000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5626 1.5068 -1.4194 2.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7113 -83.4602 -91.8541 -0.8286 -3.5986 1.7267

JOB |

Energies

Energy Value Units
SCF Done: -728.692385488 Eh
Zero-point correction 0.252245 Eh
Thermal correction to Energy 0.268066 Eh
Thermal correction to Enthalpy 0.269010 Eh
Thermal correction to Gibbs Free Energy 0.210204 Eh
Sum of electronic and zero-point Energies -728.440141 Eh
Sum of electronic and thermal Energies -728.424320 Eh
Sum of electronic and thermal Enthalpies -728.423376 Eh
Sum of electronic and thermal Free Energies -728.482182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4773 1.4492 1.5077 2.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9833 -83.5612 -92.1524 0.7817 -4.2299 -1.6129

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