GENERAL INFO

Title: 000278447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176969
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: -728.773557610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5772 4.5776 1.4599 5.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3642 -93.6442 -95.6436 2.1205 -3.0391 -4.6027

JOB |

Energies

Energy Value Units
SCF Done: -728.773528742 Eh
Zero-point correction 0.256728 Eh
Thermal correction to Energy 0.271256 Eh
Thermal correction to Enthalpy 0.272200 Eh
Thermal correction to Gibbs Free Energy 0.213982 Eh
Sum of electronic and zero-point Energies -728.516801 Eh
Sum of electronic and thermal Energies -728.502273 Eh
Sum of electronic and thermal Enthalpies -728.501329 Eh
Sum of electronic and thermal Free Energies -728.559547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1568 -4.4518 -1.0531 5.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2902 -99.9209 -91.6145 3.3636 3.8403 2.1126

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