GENERAL INFO

Title: 000122512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91926
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: -578.416052615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4322 -0.2624 0.7116 2.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3156 -73.7252 -79.1664 0.9218 4.7611 -2.0476

JOB |

Energies

Energy Value Units
SCF Done: -578.415960539 Eh
Zero-point correction 0.244174 Eh
Thermal correction to Energy 0.256321 Eh
Thermal correction to Enthalpy 0.257265 Eh
Thermal correction to Gibbs Free Energy 0.205538 Eh
Sum of electronic and zero-point Energies -578.171787 Eh
Sum of electronic and thermal Energies -578.159640 Eh
Sum of electronic and thermal Enthalpies -578.158696 Eh
Sum of electronic and thermal Free Energies -578.210423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4223 -0.4764 -0.6286 2.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4546 -73.1815 -79.7165 0.8160 4.8170 0.6142

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