GENERAL INFO

Title: 000225716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O5
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: -765.838498487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1764 3.0968 -1.9292 3.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5460 -86.9851 -93.1634 -6.8601 11.5313 12.8820

JOB |

Energies

Energy Value Units
SCF Done: -765.838482958 Eh
Zero-point correction 0.248205 Eh
Thermal correction to Energy 0.266337 Eh
Thermal correction to Enthalpy 0.267281 Eh
Thermal correction to Gibbs Free Energy 0.200189 Eh
Sum of electronic and zero-point Energies -765.590278 Eh
Sum of electronic and thermal Energies -765.572146 Eh
Sum of electronic and thermal Enthalpies -765.571202 Eh
Sum of electronic and thermal Free Energies -765.638294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4461 -2.8561 2.2345 3.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0893 -82.1644 -102.2647 3.4213 -11.5445 8.2362

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