GENERAL INFO

Title: 000177349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -847.296148642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2076 -0.2064 -2.7209 2.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7471 -103.4329 -117.3825 20.9459 -9.8865 -0.0543

JOB |

Energies

Energy Value Units
SCF Done: -847.296005350 Eh
Zero-point correction 0.337830 Eh
Thermal correction to Energy 0.360166 Eh
Thermal correction to Enthalpy 0.361111 Eh
Thermal correction to Gibbs Free Energy 0.280240 Eh
Sum of electronic and zero-point Energies -846.958175 Eh
Sum of electronic and thermal Energies -846.935839 Eh
Sum of electronic and thermal Enthalpies -846.934895 Eh
Sum of electronic and thermal Free Energies -847.015766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1719 0.8072 -2.6089 2.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0452 -105.5055 -116.5009 17.5517 14.8238 1.9355

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