GENERAL INFO

Title: 000196225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 4
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: -960.671438217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1563 5.2973 -2.0062 6.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0676 -125.7410 -121.5761 -3.5570 3.4074 -0.0204

JOB |

Energies

Energy Value Units
SCF Done: -960.671451288 Eh
Zero-point correction 0.354448 Eh
Thermal correction to Energy 0.374861 Eh
Thermal correction to Enthalpy 0.375805 Eh
Thermal correction to Gibbs Free Energy 0.306163 Eh
Sum of electronic and zero-point Energies -960.317004 Eh
Sum of electronic and thermal Energies -960.296590 Eh
Sum of electronic and thermal Enthalpies -960.295646 Eh
Sum of electronic and thermal Free Energies -960.365288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1920 -5.4374 1.5157 6.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5871 -126.4143 -121.7026 3.9327 -3.1622 -0.1936

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