GENERAL INFO

Title: 000094602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -577.280201546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4255 0.8017 1.2500 2.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3798 -74.7326 -78.2896 4.7297 5.4607 -5.3634

JOB |

Energies

Energy Value Units
SCF Done: -577.280154814 Eh
Zero-point correction 0.221226 Eh
Thermal correction to Energy 0.234561 Eh
Thermal correction to Enthalpy 0.235505 Eh
Thermal correction to Gibbs Free Energy 0.179659 Eh
Sum of electronic and zero-point Energies -577.058929 Eh
Sum of electronic and thermal Energies -577.045594 Eh
Sum of electronic and thermal Enthalpies -577.044650 Eh
Sum of electronic and thermal Free Energies -577.100496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4714 -0.3006 1.4085 2.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9582 -71.6062 -80.7248 2.9563 -6.8642 2.9466

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