GENERAL INFO

Title: 000100615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 5
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: -916.856572030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5263 0.4652 2.4714 6.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8753 -112.1438 -104.1543 -2.0574 1.2802 -2.2617

JOB |

Energies

Energy Value Units
SCF Done: -916.856590339 Eh
Zero-point correction 0.249928 Eh
Thermal correction to Energy 0.269058 Eh
Thermal correction to Enthalpy 0.270002 Eh
Thermal correction to Gibbs Free Energy 0.200223 Eh
Sum of electronic and zero-point Energies -916.606662 Eh
Sum of electronic and thermal Energies -916.587533 Eh
Sum of electronic and thermal Enthalpies -916.586588 Eh
Sum of electronic and thermal Free Energies -916.656367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5111 2.5351 0.2556 6.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0450 -103.6159 -112.2805 -0.7090 1.3508 -2.1674

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