GENERAL INFO

Title: 000170570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102344
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: -958.247296551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6637 2.1726 1.6407 4.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3816 -107.1016 -125.2210 -6.1216 -12.0566 1.7665

JOB |

Energies

Energy Value Units
SCF Done: -958.247290317 Eh
Zero-point correction 0.311757 Eh
Thermal correction to Energy 0.331099 Eh
Thermal correction to Enthalpy 0.332043 Eh
Thermal correction to Gibbs Free Energy 0.263759 Eh
Sum of electronic and zero-point Energies -957.935534 Eh
Sum of electronic and thermal Energies -957.916192 Eh
Sum of electronic and thermal Enthalpies -957.915247 Eh
Sum of electronic and thermal Free Energies -957.983531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5779 -2.5135 -1.3101 4.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5162 -107.2585 -125.5266 8.0164 10.1174 -1.6744

Report data Creative Commons License
This HTML file Creative Commons License