GENERAL INFO

Title: 000087583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -959.496628729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9557 -3.0088 2.6383 4.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5991 -129.0580 -130.2843 28.0293 -23.1391 5.1167

JOB |

Energies

Energy Value Units
SCF Done: -959.496662978 Eh
Zero-point correction 0.331098 Eh
Thermal correction to Energy 0.352512 Eh
Thermal correction to Enthalpy 0.353456 Eh
Thermal correction to Gibbs Free Energy 0.278002 Eh
Sum of electronic and zero-point Energies -959.165565 Eh
Sum of electronic and thermal Energies -959.144151 Eh
Sum of electronic and thermal Enthalpies -959.143206 Eh
Sum of electronic and thermal Free Energies -959.218661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0389 3.9386 0.0486 4.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3836 -133.2579 -124.7564 37.4579 0.2432 0.2588

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