GENERAL INFO

Title: 000243771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O5
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: -877.571917753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1978 -5.9343 -1.3545 8.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3767 -93.8955 -104.3259 -2.2202 0.3756 -5.6403

JOB |

Energies

Energy Value Units
SCF Done: -877.571939109 Eh
Zero-point correction 0.225255 Eh
Thermal correction to Energy 0.241705 Eh
Thermal correction to Enthalpy 0.242649 Eh
Thermal correction to Gibbs Free Energy 0.180968 Eh
Sum of electronic and zero-point Energies -877.346685 Eh
Sum of electronic and thermal Energies -877.330234 Eh
Sum of electronic and thermal Enthalpies -877.329290 Eh
Sum of electronic and thermal Free Energies -877.390972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1030 -2.9650 1.0053 8.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8679 -96.8461 -104.3882 5.9412 4.1552 5.6758

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