GENERAL INFO

Title: 000269565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O4
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: -727.567721238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4148 -3.5295 -0.8038 3.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1062 -98.5374 -86.0355 -15.0450 -6.6291 -6.3961

JOB |

Energies

Energy Value Units
SCF Done: -727.567735362 Eh
Zero-point correction 0.234328 Eh
Thermal correction to Energy 0.247804 Eh
Thermal correction to Enthalpy 0.248748 Eh
Thermal correction to Gibbs Free Energy 0.193944 Eh
Sum of electronic and zero-point Energies -727.333407 Eh
Sum of electronic and thermal Energies -727.319931 Eh
Sum of electronic and thermal Enthalpies -727.318987 Eh
Sum of electronic and thermal Free Energies -727.373792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2404 -3.6050 0.7549 3.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7751 -99.9506 -86.0392 14.4193 -6.1306 6.8248

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