GENERAL INFO

Title: 000288228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O2
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: -578.480091186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5899 -3.9506 -3.4083 5.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9801 -82.7120 -81.1120 -2.1699 -2.7294 -6.2427

JOB |

Energies

Energy Value Units
SCF Done: -578.480051539 Eh
Zero-point correction 0.251517 Eh
Thermal correction to Energy 0.262170 Eh
Thermal correction to Enthalpy 0.263114 Eh
Thermal correction to Gibbs Free Energy 0.216006 Eh
Sum of electronic and zero-point Energies -578.228534 Eh
Sum of electronic and thermal Energies -578.217881 Eh
Sum of electronic and thermal Enthalpies -578.216937 Eh
Sum of electronic and thermal Free Energies -578.264045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7364 3.6768 3.6757 5.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7572 -82.0343 -82.2869 1.7721 2.6883 -6.5426

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