GENERAL INFO

Title: 000174952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 7
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: -1219.36600428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0531 -2.3786 -2.9262 7.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0252 -146.8181 -140.8739 41.0301 -25.7303 -1.6085

JOB |

Energies

Energy Value Units
SCF Done: -1219.36602845 Eh
Zero-point correction 0.284838 Eh
Thermal correction to Energy 0.305980 Eh
Thermal correction to Enthalpy 0.306924 Eh
Thermal correction to Gibbs Free Energy 0.233599 Eh
Sum of electronic and zero-point Energies -1219.081191 Eh
Sum of electronic and thermal Energies -1219.060049 Eh
Sum of electronic and thermal Enthalpies -1219.059105 Eh
Sum of electronic and thermal Free Energies -1219.132429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9939 1.3860 -3.6225 7.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8608 -145.3845 -142.0508 47.0496 11.4474 3.8644

Report data Creative Commons License
This HTML file Creative Commons License