GENERAL INFO

Title: 000261603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
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: -804.595389707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1237 -3.3737 0.9144 3.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5000 -112.6771 -107.6469 -9.9080 2.8990 0.9632

JOB |

Energies

Energy Value Units
SCF Done: -804.595419317 Eh
Zero-point correction 0.247574 Eh
Thermal correction to Energy 0.263162 Eh
Thermal correction to Enthalpy 0.264107 Eh
Thermal correction to Gibbs Free Energy 0.203293 Eh
Sum of electronic and zero-point Energies -804.347845 Eh
Sum of electronic and thermal Energies -804.332257 Eh
Sum of electronic and thermal Enthalpies -804.331313 Eh
Sum of electronic and thermal Free Energies -804.392127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2525 -3.4512 0.0038 3.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6435 -112.0202 -107.5084 11.9248 -0.0070 -0.0247

Report data Creative Commons License
This HTML file Creative Commons License