GENERAL INFO

Title: 000188750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1034.56771028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0324 6.8440 0.6887 6.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0445 -122.3438 -127.2478 10.5875 -2.1234 3.2663

JOB |

Energies

Energy Value Units
SCF Done: -1034.56775064 Eh
Zero-point correction 0.334022 Eh
Thermal correction to Energy 0.356865 Eh
Thermal correction to Enthalpy 0.357810 Eh
Thermal correction to Gibbs Free Energy 0.280696 Eh
Sum of electronic and zero-point Energies -1034.233729 Eh
Sum of electronic and thermal Energies -1034.210885 Eh
Sum of electronic and thermal Enthalpies -1034.209941 Eh
Sum of electronic and thermal Free Energies -1034.287055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1222 6.8774 0.0601 6.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0009 -122.4186 -127.4345 -11.1346 -3.8942 -2.1815

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