GENERAL INFO

Title: 000079417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51380
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: -727.555261469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1191 -1.8644 0.0828 2.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1883 -74.2563 -90.1802 1.3423 0.5591 -0.5697

JOB |

Energies

Energy Value Units
SCF Done: -727.555209836 Eh
Zero-point correction 0.230896 Eh
Thermal correction to Energy 0.246464 Eh
Thermal correction to Enthalpy 0.247408 Eh
Thermal correction to Gibbs Free Energy 0.187413 Eh
Sum of electronic and zero-point Energies -727.324314 Eh
Sum of electronic and thermal Energies -727.308746 Eh
Sum of electronic and thermal Enthalpies -727.307801 Eh
Sum of electronic and thermal Free Energies -727.367797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3324 -1.5905 -0.0031 2.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1746 -73.8402 -90.2188 0.1926 0.0117 0.0039

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