GENERAL INFO

Title: 000185439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -727.490697769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0850 0.0266 0.5061 0.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1017 -76.2016 -90.2549 -2.4376 2.1870 -1.8863

JOB |

Energies

Energy Value Units
SCF Done: -727.490740427 Eh
Zero-point correction 0.231452 Eh
Thermal correction to Energy 0.246394 Eh
Thermal correction to Enthalpy 0.247338 Eh
Thermal correction to Gibbs Free Energy 0.188945 Eh
Sum of electronic and zero-point Energies -727.259289 Eh
Sum of electronic and thermal Energies -727.244346 Eh
Sum of electronic and thermal Enthalpies -727.243402 Eh
Sum of electronic and thermal Free Energies -727.301795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1039 0.0678 -0.4988 0.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6397 -76.3861 -90.4011 3.1283 -1.4048 1.1918

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