GENERAL INFO

Title: 000174868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 6
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: -1110.93613034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6853 0.1488 -4.3679 7.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4500 -123.8157 -142.7308 -6.8963 6.4341 2.3720

JOB |

Energies

Energy Value Units
SCF Done: -1110.93606755 Eh
Zero-point correction 0.362716 Eh
Thermal correction to Energy 0.385641 Eh
Thermal correction to Enthalpy 0.386585 Eh
Thermal correction to Gibbs Free Energy 0.309091 Eh
Sum of electronic and zero-point Energies -1110.573351 Eh
Sum of electronic and thermal Energies -1110.550427 Eh
Sum of electronic and thermal Enthalpies -1110.549482 Eh
Sum of electronic and thermal Free Energies -1110.626977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6884 0.3936 4.3487 7.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9223 -124.3964 -142.7648 8.3972 6.6418 -2.8297

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