GENERAL INFO

Title: 000226508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O4
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: -954.713156626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6956 -2.5234 -1.3126 3.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0688 -129.1718 -120.1892 17.7903 7.5722 -0.4456

JOB |

Energies

Energy Value Units
SCF Done: -954.713146818 Eh
Zero-point correction 0.243346 Eh
Thermal correction to Energy 0.261040 Eh
Thermal correction to Enthalpy 0.261984 Eh
Thermal correction to Gibbs Free Energy 0.195666 Eh
Sum of electronic and zero-point Energies -954.469801 Eh
Sum of electronic and thermal Energies -954.452107 Eh
Sum of electronic and thermal Enthalpies -954.451163 Eh
Sum of electronic and thermal Free Energies -954.517480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7898 -2.7632 -0.3575 3.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8359 -125.4009 -122.7752 -20.4472 -3.6259 -4.4080

Report data Creative Commons License
This HTML file Creative Commons License