GENERAL INFO

Title: 000299476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188023
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: -578.437604585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 -0.2458 0.0055 0.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4761 -85.0391 -79.4685 8.0870 -3.1257 1.8830

JOB |

Energies

Energy Value Units
SCF Done: -578.437630132 Eh
Zero-point correction 0.245698 Eh
Thermal correction to Energy 0.259322 Eh
Thermal correction to Enthalpy 0.260266 Eh
Thermal correction to Gibbs Free Energy 0.205375 Eh
Sum of electronic and zero-point Energies -578.191933 Eh
Sum of electronic and thermal Energies -578.178308 Eh
Sum of electronic and thermal Enthalpies -578.177364 Eh
Sum of electronic and thermal Free Energies -578.232255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0148 -0.2451 -0.0125 0.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2475 -86.0291 -79.7063 -6.8162 -3.0172 -2.4216

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