GENERAL INFO

Title: 000105657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -957.107386373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5116 3.9816 0.0006 4.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3170 -118.4505 -116.9593 -6.2887 -0.0157 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -957.107389120 Eh
Zero-point correction 0.287250 Eh
Thermal correction to Energy 0.306682 Eh
Thermal correction to Enthalpy 0.307626 Eh
Thermal correction to Gibbs Free Energy 0.233953 Eh
Sum of electronic and zero-point Energies -956.820139 Eh
Sum of electronic and thermal Energies -956.800707 Eh
Sum of electronic and thermal Enthalpies -956.799763 Eh
Sum of electronic and thermal Free Energies -956.873436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4408 4.0254 -0.0006 4.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8986 -119.2428 -116.9595 -6.1507 -0.0127 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License