GENERAL INFO

Title: 000179533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110048
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: -1033.40523841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5931 4.8778 -2.5539 6.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8777 -137.0637 -120.2516 -9.3094 2.0310 3.0963

JOB |

Energies

Energy Value Units
SCF Done: -1033.40524023 Eh
Zero-point correction 0.312842 Eh
Thermal correction to Energy 0.334139 Eh
Thermal correction to Enthalpy 0.335083 Eh
Thermal correction to Gibbs Free Energy 0.259857 Eh
Sum of electronic and zero-point Energies -1033.092399 Eh
Sum of electronic and thermal Energies -1033.071102 Eh
Sum of electronic and thermal Enthalpies -1033.070157 Eh
Sum of electronic and thermal Free Energies -1033.145384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1346 -5.6928 0.2797 6.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4743 -133.1919 -121.2689 -10.0627 3.6241 4.1798

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