GENERAL INFO

Title: 000249811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153043
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: -578.440977826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4061 0.0888 -0.5622 2.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9264 -77.3711 -78.7053 -10.7924 1.9406 -0.0201

JOB |

Energies

Energy Value Units
SCF Done: -578.440991378 Eh
Zero-point correction 0.244817 Eh
Thermal correction to Energy 0.258880 Eh
Thermal correction to Enthalpy 0.259824 Eh
Thermal correction to Gibbs Free Energy 0.202942 Eh
Sum of electronic and zero-point Energies -578.196174 Eh
Sum of electronic and thermal Energies -578.182112 Eh
Sum of electronic and thermal Enthalpies -578.181168 Eh
Sum of electronic and thermal Free Energies -578.238049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4030 -0.0621 -0.5775 2.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7629 -76.7548 -78.5225 -10.2208 3.0256 -0.2626

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