GENERAL INFO

Title: 000153349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -959.433739002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5030 0.2184 -1.8689 2.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4163 -115.9945 -120.7184 27.2472 3.7242 0.1140

JOB |

Energies

Energy Value Units
SCF Done: -959.433724507 Eh
Zero-point correction 0.331848 Eh
Thermal correction to Energy 0.353044 Eh
Thermal correction to Enthalpy 0.353988 Eh
Thermal correction to Gibbs Free Energy 0.278289 Eh
Sum of electronic and zero-point Energies -959.101876 Eh
Sum of electronic and thermal Energies -959.080680 Eh
Sum of electronic and thermal Enthalpies -959.079736 Eh
Sum of electronic and thermal Free Energies -959.155435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4649 -0.3780 1.8736 2.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4339 -119.1045 -120.1476 -26.9554 -4.9953 0.1281

Report data Creative Commons License
This HTML file Creative Commons License