GENERAL INFO

Title: 000220161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128358
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: -727.584178413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9988 1.4806 0.0034 2.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9619 -92.3611 -91.5444 4.8263 -0.2316 -0.1510

JOB |

Energies

Energy Value Units
SCF Done: -727.584196408 Eh
Zero-point correction 0.230416 Eh
Thermal correction to Energy 0.245242 Eh
Thermal correction to Enthalpy 0.246186 Eh
Thermal correction to Gibbs Free Energy 0.190132 Eh
Sum of electronic and zero-point Energies -727.353781 Eh
Sum of electronic and thermal Energies -727.338955 Eh
Sum of electronic and thermal Enthalpies -727.338011 Eh
Sum of electronic and thermal Free Energies -727.394065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0224 1.4482 -0.0046 2.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6142 -92.3917 -91.5441 4.6662 -0.0026 -0.0031

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