GENERAL INFO

Title: 000228775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142103
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: -727.528747336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5865 -0.9880 -1.7407 3.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6197 -89.9371 -87.0542 -11.9860 -0.5369 -0.4998

JOB |

Energies

Energy Value Units
SCF Done: -727.528727995 Eh
Zero-point correction 0.231131 Eh
Thermal correction to Energy 0.246783 Eh
Thermal correction to Enthalpy 0.247727 Eh
Thermal correction to Gibbs Free Energy 0.186133 Eh
Sum of electronic and zero-point Energies -727.297597 Eh
Sum of electronic and thermal Energies -727.281945 Eh
Sum of electronic and thermal Enthalpies -727.281001 Eh
Sum of electronic and thermal Free Energies -727.342595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5501 -0.0504 2.0471 3.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2120 -89.2978 -88.2986 9.8628 -5.6523 2.1454

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