GENERAL INFO

Title: 000196654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 O 5
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: -1033.35621572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3390 -4.4623 -1.4937 4.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8360 -114.5823 -135.4231 18.8381 -8.1110 0.2519

JOB |

Energies

Energy Value Units
SCF Done: -1033.35622414 Eh
Zero-point correction 0.311605 Eh
Thermal correction to Energy 0.333193 Eh
Thermal correction to Enthalpy 0.334137 Eh
Thermal correction to Gibbs Free Energy 0.259790 Eh
Sum of electronic and zero-point Energies -1033.044620 Eh
Sum of electronic and thermal Energies -1033.023031 Eh
Sum of electronic and thermal Enthalpies -1033.022087 Eh
Sum of electronic and thermal Free Energies -1033.096434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4968 -4.4965 1.2160 4.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3439 -114.6349 -135.3862 -17.2617 -8.6383 -0.0460

Report data Creative Commons License
This HTML file Creative Commons License