GENERAL INFO

Title: 000193780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 3
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: -885.535098154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6883 -0.6608 -0.2449 0.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8019 -124.4285 -120.9718 3.7148 8.8900 -1.5105

JOB |

Energies

Energy Value Units
SCF Done: -885.535174459 Eh
Zero-point correction 0.352359 Eh
Thermal correction to Energy 0.371374 Eh
Thermal correction to Enthalpy 0.372319 Eh
Thermal correction to Gibbs Free Energy 0.305079 Eh
Sum of electronic and zero-point Energies -885.182816 Eh
Sum of electronic and thermal Energies -885.163800 Eh
Sum of electronic and thermal Enthalpies -885.162856 Eh
Sum of electronic and thermal Free Energies -885.230095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6870 -0.6392 0.2993 0.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4570 -124.2240 -121.3426 8.7221 3.2754 1.7134

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