GENERAL INFO

Title: 000159238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -954.870756713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0934 -1.2331 1.1691 1.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6560 -96.6400 -117.8135 0.6682 -5.8507 -5.9918

JOB |

Energies

Energy Value Units
SCF Done: -954.870747905 Eh
Zero-point correction 0.258124 Eh
Thermal correction to Energy 0.277003 Eh
Thermal correction to Enthalpy 0.277948 Eh
Thermal correction to Gibbs Free Energy 0.211159 Eh
Sum of electronic and zero-point Energies -954.612624 Eh
Sum of electronic and thermal Energies -954.593745 Eh
Sum of electronic and thermal Enthalpies -954.592800 Eh
Sum of electronic and thermal Free Energies -954.659589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 1.3144 1.0816 1.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6197 -95.7581 -118.7954 0.2571 5.1648 4.8779

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