GENERAL INFO

Title: 000185558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 2
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: -771.140891211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3465 0.1750 -0.8072 2.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4001 -104.4160 -110.0495 -8.7270 4.9244 1.6328

JOB |

Energies

Energy Value Units
SCF Done: -771.140879052 Eh
Zero-point correction 0.316806 Eh
Thermal correction to Energy 0.335046 Eh
Thermal correction to Enthalpy 0.335990 Eh
Thermal correction to Gibbs Free Energy 0.271367 Eh
Sum of electronic and zero-point Energies -770.824073 Eh
Sum of electronic and thermal Energies -770.805833 Eh
Sum of electronic and thermal Enthalpies -770.804889 Eh
Sum of electronic and thermal Free Energies -770.869512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3393 0.2224 -0.8171 2.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5712 -104.5535 -109.6831 -9.3306 3.6910 2.1968

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