GENERAL INFO

Title: 000137734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70764
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: -728.775514295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8702 -4.4575 0.9728 5.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9661 -95.2783 -89.5127 -5.6533 -4.8041 2.1424

JOB |

Energies

Energy Value Units
SCF Done: -728.775515372 Eh
Zero-point correction 0.256089 Eh
Thermal correction to Energy 0.270730 Eh
Thermal correction to Enthalpy 0.271674 Eh
Thermal correction to Gibbs Free Energy 0.214002 Eh
Sum of electronic and zero-point Energies -728.519426 Eh
Sum of electronic and thermal Energies -728.504786 Eh
Sum of electronic and thermal Enthalpies -728.503841 Eh
Sum of electronic and thermal Free Energies -728.561513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9264 -4.3828 -1.0811 5.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3644 -95.7282 -89.5540 6.2491 -4.6630 -2.3835

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