GENERAL INFO

Title: 000076463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -616.520276746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6361 -0.0053 1.5079 1.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4789 -77.6271 -93.3920 -0.1115 6.3282 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -616.520274873 Eh
Zero-point correction 0.248722 Eh
Thermal correction to Energy 0.262912 Eh
Thermal correction to Enthalpy 0.263856 Eh
Thermal correction to Gibbs Free Energy 0.207293 Eh
Sum of electronic and zero-point Energies -616.271553 Eh
Sum of electronic and thermal Energies -616.257363 Eh
Sum of electronic and thermal Enthalpies -616.256419 Eh
Sum of electronic and thermal Free Energies -616.312982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6376 0.0140 -1.5072 1.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5384 -77.6301 -93.2198 0.0109 6.3755 0.2027

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