GENERAL INFO

Title: 000297206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O5
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: -764.649076142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5161 2.5380 -1.5599 3.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8965 -80.0610 -95.2383 -0.9017 -3.9249 2.1325

JOB |

Energies

Energy Value Units
SCF Done: -764.648989396 Eh
Zero-point correction 0.229747 Eh
Thermal correction to Energy 0.244933 Eh
Thermal correction to Enthalpy 0.245877 Eh
Thermal correction to Gibbs Free Energy 0.186117 Eh
Sum of electronic and zero-point Energies -764.419242 Eh
Sum of electronic and thermal Energies -764.404057 Eh
Sum of electronic and thermal Enthalpies -764.403112 Eh
Sum of electronic and thermal Free Energies -764.462872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9139 -2.0554 -2.0206 3.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4754 -79.9573 -96.4821 -1.6163 1.8976 1.0611

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