GENERAL INFO

Title: 000225970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O4
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: -955.936483055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7842 -0.1420 -0.0003 1.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2796 -113.1233 -114.5962 2.5488 -6.1518 -3.0206

JOB |

Energies

Energy Value Units
SCF Done: -955.936497627 Eh
Zero-point correction 0.267641 Eh
Thermal correction to Energy 0.285479 Eh
Thermal correction to Enthalpy 0.286423 Eh
Thermal correction to Gibbs Free Energy 0.219683 Eh
Sum of electronic and zero-point Energies -955.668856 Eh
Sum of electronic and thermal Energies -955.651018 Eh
Sum of electronic and thermal Enthalpies -955.650074 Eh
Sum of electronic and thermal Free Energies -955.716815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7813 -0.1521 -0.0813 1.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0333 -111.9645 -115.5485 -1.9279 5.6292 -3.7419

Report data Creative Commons License
This HTML file Creative Commons License