GENERAL INFO

Title: 000296899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O5
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: -803.894204143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8410 -3.3760 -2.2475 4.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2307 -93.7533 -95.7644 0.0396 1.7843 2.2219

JOB |

Energies

Energy Value Units
SCF Done: -803.894216223 Eh
Zero-point correction 0.258850 Eh
Thermal correction to Energy 0.275369 Eh
Thermal correction to Enthalpy 0.276313 Eh
Thermal correction to Gibbs Free Energy 0.212797 Eh
Sum of electronic and zero-point Energies -803.635366 Eh
Sum of electronic and thermal Energies -803.618847 Eh
Sum of electronic and thermal Enthalpies -803.617903 Eh
Sum of electronic and thermal Free Energies -803.681419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6092 3.4534 -2.2041 4.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3497 -93.8403 -95.7317 0.3539 -1.8223 -2.2573

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