GENERAL INFO

Title: 000295621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O4
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: -920.206573825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0780 0.2204 -0.1491 1.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6944 -107.2998 -117.4796 -0.3763 -0.0568 -5.0001

JOB |

Energies

Energy Value Units
SCF Done: -920.206603870 Eh
Zero-point correction 0.308683 Eh
Thermal correction to Energy 0.325922 Eh
Thermal correction to Enthalpy 0.326866 Eh
Thermal correction to Gibbs Free Energy 0.263095 Eh
Sum of electronic and zero-point Energies -919.897921 Eh
Sum of electronic and thermal Energies -919.880682 Eh
Sum of electronic and thermal Enthalpies -919.879738 Eh
Sum of electronic and thermal Free Energies -919.943509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0710 0.2614 0.1330 1.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4617 -107.0682 -117.7104 0.4393 0.0747 4.7560

Report data Creative Commons License
This HTML file Creative Commons License