GENERAL INFO

Title: 000278214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177130
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: -503.302981715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1687 1.4378 1.6068 4.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6269 -70.2771 -73.9335 -4.3287 -5.4187 0.3868

JOB |

Energies

Energy Value Units
SCF Done: -503.303034506 Eh
Zero-point correction 0.243665 Eh
Thermal correction to Energy 0.254613 Eh
Thermal correction to Enthalpy 0.255557 Eh
Thermal correction to Gibbs Free Energy 0.207956 Eh
Sum of electronic and zero-point Energies -503.059369 Eh
Sum of electronic and thermal Energies -503.048422 Eh
Sum of electronic and thermal Enthalpies -503.047477 Eh
Sum of electronic and thermal Free Energies -503.095078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1674 1.2842 1.7350 4.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1611 -70.0357 -74.1448 -3.7199 -5.9392 0.6280

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