GENERAL INFO

Title: 000284749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179678
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: -578.470126730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0457 -2.1654 -1.0394 5.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1066 -77.3395 -75.5588 6.1179 4.1487 -0.5133

JOB |

Energies

Energy Value Units
SCF Done: -578.470016830 Eh
Zero-point correction 0.248319 Eh
Thermal correction to Energy 0.259781 Eh
Thermal correction to Enthalpy 0.260725 Eh
Thermal correction to Gibbs Free Energy 0.211977 Eh
Sum of electronic and zero-point Energies -578.221698 Eh
Sum of electronic and thermal Energies -578.210236 Eh
Sum of electronic and thermal Enthalpies -578.209292 Eh
Sum of electronic and thermal Free Energies -578.258039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0711 2.2175 0.7703 5.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7140 -77.4275 -75.3924 -6.5148 -3.4848 -0.3128

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