GENERAL INFO

Title: 000130538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1029.85469947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0405 4.0987 -0.0965 4.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3697 -121.0499 -126.8772 19.4061 -0.9589 0.1997

JOB |

Energies

Energy Value Units
SCF Done: -1029.85470043 Eh
Zero-point correction 0.247407 Eh
Thermal correction to Energy 0.266188 Eh
Thermal correction to Enthalpy 0.267132 Eh
Thermal correction to Gibbs Free Energy 0.199532 Eh
Sum of electronic and zero-point Energies -1029.607293 Eh
Sum of electronic and thermal Energies -1029.588513 Eh
Sum of electronic and thermal Enthalpies -1029.587568 Eh
Sum of electronic and thermal Free Energies -1029.655169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9947 4.1112 0.0053 4.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7874 -121.2175 -126.8594 -19.6225 -0.0606 0.0052

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