GENERAL INFO

Title: 000194690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 4
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: -955.856050177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5106 5.5680 0.5518 5.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4942 -129.3762 -124.9083 -11.2680 0.3292 2.5891

JOB |

Energies

Energy Value Units
SCF Done: -955.856084002 Eh
Zero-point correction 0.266078 Eh
Thermal correction to Energy 0.284583 Eh
Thermal correction to Enthalpy 0.285527 Eh
Thermal correction to Gibbs Free Energy 0.218790 Eh
Sum of electronic and zero-point Energies -955.590006 Eh
Sum of electronic and thermal Energies -955.571501 Eh
Sum of electronic and thermal Enthalpies -955.570557 Eh
Sum of electronic and thermal Free Energies -955.637294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6457 -5.4552 1.0591 5.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7424 -130.0843 -124.3332 -11.9780 -0.8389 -2.1993

Report data Creative Commons License
This HTML file Creative Commons License