GENERAL INFO

Title: 000093017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59617
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: -885.543990139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1149 2.5247 -0.8506 2.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3942 -120.9208 -117.6001 1.1645 -0.9545 2.5639

JOB |

Energies

Energy Value Units
SCF Done: -885.543994037 Eh
Zero-point correction 0.353641 Eh
Thermal correction to Energy 0.372152 Eh
Thermal correction to Enthalpy 0.373096 Eh
Thermal correction to Gibbs Free Energy 0.309132 Eh
Sum of electronic and zero-point Energies -885.190353 Eh
Sum of electronic and thermal Energies -885.171842 Eh
Sum of electronic and thermal Enthalpies -885.170898 Eh
Sum of electronic and thermal Free Energies -885.234862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0787 2.5885 -0.6897 2.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1633 -121.1868 -117.2603 0.8125 -0.7701 2.2806

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