GENERAL INFO

Title: 000281171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O5
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: -1032.21633304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9116 4.3492 0.4595 4.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8334 -143.9683 -120.4222 -11.3531 -5.0371 -6.8176

JOB |

Energies

Energy Value Units
SCF Done: -1032.21628879 Eh
Zero-point correction 0.291005 Eh
Thermal correction to Energy 0.312163 Eh
Thermal correction to Enthalpy 0.313107 Eh
Thermal correction to Gibbs Free Energy 0.237959 Eh
Sum of electronic and zero-point Energies -1031.925284 Eh
Sum of electronic and thermal Energies -1031.904126 Eh
Sum of electronic and thermal Enthalpies -1031.903182 Eh
Sum of electronic and thermal Free Energies -1031.978330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7288 -4.2224 -1.2645 4.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0963 -144.1508 -119.2737 -15.2142 -1.1541 -3.0188

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