GENERAL INFO

Title: 000153363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -917.836543319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6938 -1.2638 -0.0005 5.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4704 -107.5695 -122.2819 -14.0970 0.0621 0.1289

JOB |

Energies

Energy Value Units
SCF Done: -917.836540413 Eh
Zero-point correction 0.259044 Eh
Thermal correction to Energy 0.277601 Eh
Thermal correction to Enthalpy 0.278545 Eh
Thermal correction to Gibbs Free Energy 0.213127 Eh
Sum of electronic and zero-point Energies -917.577496 Eh
Sum of electronic and thermal Energies -917.558940 Eh
Sum of electronic and thermal Enthalpies -917.557996 Eh
Sum of electronic and thermal Free Energies -917.623414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6998 1.2363 0.0153 5.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9139 -107.7317 -122.2835 -13.8656 -0.1056 0.0663

Report data Creative Commons License
This HTML file Creative Commons License