GENERAL INFO

Title: 000248773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O5
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: -1070.22450803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9947 5.2840 -0.1286 5.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1179 -143.5987 -129.3997 -9.2060 -2.5543 -4.0653

JOB |

Energies

Energy Value Units
SCF Done: -1070.22443821 Eh
Zero-point correction 0.296759 Eh
Thermal correction to Energy 0.318265 Eh
Thermal correction to Enthalpy 0.319209 Eh
Thermal correction to Gibbs Free Energy 0.244447 Eh
Sum of electronic and zero-point Energies -1069.927679 Eh
Sum of electronic and thermal Energies -1069.906173 Eh
Sum of electronic and thermal Enthalpies -1069.905229 Eh
Sum of electronic and thermal Free Energies -1069.979992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0476 -5.1538 -1.1258 5.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9475 -145.4967 -128.6593 -9.2078 0.2365 0.7262

Report data Creative Commons License
This HTML file Creative Commons License