GENERAL INFO

Title: 000189683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -993.960340828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6710 -2.5266 0.8982 3.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7145 -126.8661 -127.9099 -19.1628 -5.9508 -2.8953

JOB |

Energies

Energy Value Units
SCF Done: -993.960350712 Eh
Zero-point correction 0.272758 Eh
Thermal correction to Energy 0.290923 Eh
Thermal correction to Enthalpy 0.291868 Eh
Thermal correction to Gibbs Free Energy 0.226837 Eh
Sum of electronic and zero-point Energies -993.687592 Eh
Sum of electronic and thermal Energies -993.669427 Eh
Sum of electronic and thermal Enthalpies -993.668483 Eh
Sum of electronic and thermal Free Energies -993.733514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7307 -2.4259 -1.0494 3.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9218 -126.6932 -127.7081 20.2102 -4.1776 3.0355

Report data Creative Commons License
This HTML file Creative Commons License