GENERAL INFO

Title: 000229761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O5
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: -878.782564761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3288 1.8360 0.2113 9.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7488 -108.9704 -106.0530 -3.9920 -10.0578 0.1907

JOB |

Energies

Energy Value Units
SCF Done: -878.782613534 Eh
Zero-point correction 0.246986 Eh
Thermal correction to Energy 0.264517 Eh
Thermal correction to Enthalpy 0.265461 Eh
Thermal correction to Gibbs Free Energy 0.199199 Eh
Sum of electronic and zero-point Energies -878.535628 Eh
Sum of electronic and thermal Energies -878.518097 Eh
Sum of electronic and thermal Enthalpies -878.517153 Eh
Sum of electronic and thermal Free Energies -878.583415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4340 -1.1480 -0.3531 9.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2571 -107.6589 -105.6148 -4.0564 11.1031 -1.1881

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