GENERAL INFO

Title: 000183921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -1035.82390622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3049 -3.8141 2.2582 5.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0883 -125.4907 -136.1587 -19.7755 -8.1346 9.9562

JOB |

Energies

Energy Value Units
SCF Done: -1035.82382154 Eh
Zero-point correction 0.357764 Eh
Thermal correction to Energy 0.380016 Eh
Thermal correction to Enthalpy 0.380960 Eh
Thermal correction to Gibbs Free Energy 0.307138 Eh
Sum of electronic and zero-point Energies -1035.466058 Eh
Sum of electronic and thermal Energies -1035.443805 Eh
Sum of electronic and thermal Enthalpies -1035.442861 Eh
Sum of electronic and thermal Free Energies -1035.516683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1486 3.9329 2.2786 5.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6751 -127.4029 -136.6148 -20.9570 8.1105 -9.7701

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