GENERAL INFO

Title: 000090465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -919.012192328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3258 -1.8739 1.2500 2.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2056 -124.0823 -113.1756 -3.6872 14.2413 -1.6848

JOB |

Energies

Energy Value Units
SCF Done: -919.012166711 Eh
Zero-point correction 0.282311 Eh
Thermal correction to Energy 0.300327 Eh
Thermal correction to Enthalpy 0.301271 Eh
Thermal correction to Gibbs Free Energy 0.234026 Eh
Sum of electronic and zero-point Energies -918.729856 Eh
Sum of electronic and thermal Energies -918.711839 Eh
Sum of electronic and thermal Enthalpies -918.710895 Eh
Sum of electronic and thermal Free Energies -918.778141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2885 -1.7878 -1.3786 2.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6418 -124.4107 -113.6833 2.4589 13.5950 0.6762

Report data Creative Commons License
This HTML file Creative Commons License