GENERAL INFO

Title: 000226341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O4
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: -917.796690017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5019 1.9819 0.6620 2.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0325 -114.2787 -122.2909 3.2106 -4.3969 3.0724

JOB |

Energies

Energy Value Units
SCF Done: -917.796701058 Eh
Zero-point correction 0.258366 Eh
Thermal correction to Energy 0.277107 Eh
Thermal correction to Enthalpy 0.278051 Eh
Thermal correction to Gibbs Free Energy 0.209191 Eh
Sum of electronic and zero-point Energies -917.538335 Eh
Sum of electronic and thermal Energies -917.519594 Eh
Sum of electronic and thermal Enthalpies -917.518650 Eh
Sum of electronic and thermal Free Energies -917.587510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3687 1.9513 0.8216 2.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4842 -114.3890 -122.1079 6.9102 -2.8106 3.3238

Report data Creative Commons License
This HTML file Creative Commons License