GENERAL INFO

Title: 000255986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H8O5
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: -1027.46058661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4722 -2.1721 0.0009 5.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9474 -145.6762 -116.0302 12.4237 0.0190 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -1027.46058153 Eh
Zero-point correction 0.203262 Eh
Thermal correction to Energy 0.219212 Eh
Thermal correction to Enthalpy 0.220156 Eh
Thermal correction to Gibbs Free Energy 0.158671 Eh
Sum of electronic and zero-point Energies -1027.257319 Eh
Sum of electronic and thermal Energies -1027.241370 Eh
Sum of electronic and thermal Enthalpies -1027.240425 Eh
Sum of electronic and thermal Free Energies -1027.301910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4540 -2.2174 0.0029 5.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9334 -145.4736 -116.0301 12.4687 0.0064 0.0203

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