GENERAL INFO

Title: 000232854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O3
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: -885.500039625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5555 -0.6810 0.4383 3.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8947 -117.7122 -115.1358 -2.0705 3.1896 0.1326

JOB |

Energies

Energy Value Units
SCF Done: -885.500002815 Eh
Zero-point correction 0.352595 Eh
Thermal correction to Energy 0.372151 Eh
Thermal correction to Enthalpy 0.373096 Eh
Thermal correction to Gibbs Free Energy 0.303925 Eh
Sum of electronic and zero-point Energies -885.147408 Eh
Sum of electronic and thermal Energies -885.127851 Eh
Sum of electronic and thermal Enthalpies -885.126907 Eh
Sum of electronic and thermal Free Energies -885.196078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4576 -0.5744 -1.0080 3.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0105 -117.6998 -115.9481 1.9904 3.0048 -0.6147

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