GENERAL INFO

Title: 000088881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56195
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: -955.856786134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1365 -4.6557 -2.0209 5.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5857 -108.1717 -126.3597 7.1112 5.5641 -5.9160

JOB |

Energies

Energy Value Units
SCF Done: -955.856781454 Eh
Zero-point correction 0.266213 Eh
Thermal correction to Energy 0.284630 Eh
Thermal correction to Enthalpy 0.285574 Eh
Thermal correction to Gibbs Free Energy 0.218397 Eh
Sum of electronic and zero-point Energies -955.590569 Eh
Sum of electronic and thermal Energies -955.572152 Eh
Sum of electronic and thermal Enthalpies -955.571207 Eh
Sum of electronic and thermal Free Energies -955.638385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0506 4.7069 2.0339 5.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4413 -108.7408 -126.5241 -6.5471 -5.1521 -6.2736

Report data Creative Commons License
This HTML file Creative Commons License