GENERAL INFO

Title: 000066166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -769.922132277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0737 0.9837 0.3209 1.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2077 -96.0960 -101.3950 2.2525 -8.4073 1.0926

JOB |

Energies

Energy Value Units
SCF Done: -769.922146009 Eh
Zero-point correction 0.295754 Eh
Thermal correction to Energy 0.312970 Eh
Thermal correction to Enthalpy 0.313914 Eh
Thermal correction to Gibbs Free Energy 0.250805 Eh
Sum of electronic and zero-point Energies -769.626392 Eh
Sum of electronic and thermal Energies -769.609177 Eh
Sum of electronic and thermal Enthalpies -769.608232 Eh
Sum of electronic and thermal Free Energies -769.671341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0620 -0.9859 -0.3163 1.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3810 -96.0181 -101.1961 -2.4071 8.1934 1.1204

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