GENERAL INFO

Title: 000069884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -578.432177787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0925 -0.8927 1.7959 2.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0548 -80.0600 -72.8578 -0.3157 -2.0964 -1.9348

JOB |

Energies

Energy Value Units
SCF Done: -578.432238831 Eh
Zero-point correction 0.244714 Eh
Thermal correction to Energy 0.258839 Eh
Thermal correction to Enthalpy 0.259783 Eh
Thermal correction to Gibbs Free Energy 0.201786 Eh
Sum of electronic and zero-point Energies -578.187525 Eh
Sum of electronic and thermal Energies -578.173400 Eh
Sum of electronic and thermal Enthalpies -578.172456 Eh
Sum of electronic and thermal Free Energies -578.230453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1293 1.3422 -1.4872 2.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2736 -78.5600 -74.1431 0.6799 2.3208 -3.3852

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