GENERAL INFO

Title: 000216279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O4
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: -993.991960935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5843 -0.4377 2.7830 2.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8321 -112.4440 -123.8348 -11.2934 3.0811 -10.5277

JOB |

Energies

Energy Value Units
SCF Done: -993.991868101 Eh
Zero-point correction 0.274028 Eh
Thermal correction to Energy 0.291927 Eh
Thermal correction to Enthalpy 0.292871 Eh
Thermal correction to Gibbs Free Energy 0.227478 Eh
Sum of electronic and zero-point Energies -993.717840 Eh
Sum of electronic and thermal Energies -993.699941 Eh
Sum of electronic and thermal Enthalpies -993.698997 Eh
Sum of electronic and thermal Free Energies -993.764390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7799 -1.9051 -2.0099 2.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7494 -112.0347 -130.9241 10.3478 -0.7870 -0.4709

Report data Creative Commons License
This HTML file Creative Commons License