GENERAL INFO

Title: 000189353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -958.261550753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7014 -0.0951 0.1720 2.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2357 -115.5659 -126.6188 -10.0137 -4.8929 10.9777

JOB |

Energies

Energy Value Units
SCF Done: -958.261565818 Eh
Zero-point correction 0.310432 Eh
Thermal correction to Energy 0.330166 Eh
Thermal correction to Enthalpy 0.331110 Eh
Thermal correction to Gibbs Free Energy 0.261544 Eh
Sum of electronic and zero-point Energies -957.951133 Eh
Sum of electronic and thermal Energies -957.931400 Eh
Sum of electronic and thermal Enthalpies -957.930456 Eh
Sum of electronic and thermal Free Energies -958.000022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7018 0.0660 0.1767 2.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9930 -115.0553 -127.3260 -10.0497 4.7568 -10.5601

Report data Creative Commons License
This HTML file Creative Commons License