GENERAL INFO

Title: 000223042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O5
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: -1033.36269924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -3.8637 0.0004 3.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7378 -105.4704 -125.3469 0.0064 -2.2539 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -1033.36270088 Eh
Zero-point correction 0.313333 Eh
Thermal correction to Energy 0.335106 Eh
Thermal correction to Enthalpy 0.336050 Eh
Thermal correction to Gibbs Free Energy 0.261904 Eh
Sum of electronic and zero-point Energies -1033.049368 Eh
Sum of electronic and thermal Energies -1033.027595 Eh
Sum of electronic and thermal Enthalpies -1033.026651 Eh
Sum of electronic and thermal Free Energies -1033.100796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -3.8637 -0.0010 3.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7251 -105.6676 -125.3596 -0.0078 -2.2437 0.0003

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