GENERAL INFO

Title: 000123233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91479
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: -578.422439174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7323 -1.6607 2.0514 2.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0902 -72.3352 -81.8699 3.1135 -6.5212 0.5485

JOB |

Energies

Energy Value Units
SCF Done: -578.422405174 Eh
Zero-point correction 0.244452 Eh
Thermal correction to Energy 0.258772 Eh
Thermal correction to Enthalpy 0.259716 Eh
Thermal correction to Gibbs Free Energy 0.202763 Eh
Sum of electronic and zero-point Energies -578.177953 Eh
Sum of electronic and thermal Energies -578.163633 Eh
Sum of electronic and thermal Enthalpies -578.162689 Eh
Sum of electronic and thermal Free Energies -578.219642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6394 -1.9283 1.8369 2.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3337 -71.7219 -82.1954 4.1903 -5.9259 1.2638

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