GENERAL INFO

Title: 000283324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O
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: -503.304426289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8144 1.5443 -0.1792 1.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4449 -62.8749 -76.9037 -0.6985 -1.3213 -0.7442

JOB |

Energies

Energy Value Units
SCF Done: -503.304404138 Eh
Zero-point correction 0.240978 Eh
Thermal correction to Energy 0.254074 Eh
Thermal correction to Enthalpy 0.255018 Eh
Thermal correction to Gibbs Free Energy 0.201318 Eh
Sum of electronic and zero-point Energies -503.063426 Eh
Sum of electronic and thermal Energies -503.050330 Eh
Sum of electronic and thermal Enthalpies -503.049386 Eh
Sum of electronic and thermal Free Energies -503.103087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9329 1.4699 0.2222 1.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3673 -62.8768 -76.8103 -0.0255 -1.4659 1.2762

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