GENERAL INFO

Title: 000221715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O4
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: -918.996858753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9983 -1.0378 3.5108 4.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3511 -122.9525 -102.1089 2.0293 -1.5777 3.9134

JOB |

Energies

Energy Value Units
SCF Done: -918.996854338 Eh
Zero-point correction 0.283130 Eh
Thermal correction to Energy 0.301319 Eh
Thermal correction to Enthalpy 0.302263 Eh
Thermal correction to Gibbs Free Energy 0.231534 Eh
Sum of electronic and zero-point Energies -918.713724 Eh
Sum of electronic and thermal Energies -918.695535 Eh
Sum of electronic and thermal Enthalpies -918.694591 Eh
Sum of electronic and thermal Free Energies -918.765321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9763 3.1342 -1.9157 4.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5731 -101.5541 -123.6003 0.8767 -2.5606 -1.5020

Report data Creative Commons License
This HTML file Creative Commons License