GENERAL INFO

Title: 000078604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 1
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: -503.316017029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9837 -1.3228 0.0573 1.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3257 -74.5087 -77.2289 -0.2248 -0.0846 -0.1356

JOB |

Energies

Energy Value Units
SCF Done: -503.316022780 Eh
Zero-point correction 0.239344 Eh
Thermal correction to Energy 0.252608 Eh
Thermal correction to Enthalpy 0.253552 Eh
Thermal correction to Gibbs Free Energy 0.199822 Eh
Sum of electronic and zero-point Energies -503.076679 Eh
Sum of electronic and thermal Energies -503.063415 Eh
Sum of electronic and thermal Enthalpies -503.062471 Eh
Sum of electronic and thermal Free Energies -503.116201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0012 -1.3098 0.0547 1.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1898 -74.5363 -77.2292 -0.3316 -0.1042 -0.1300

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