GENERAL INFO

Title: 000251193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O
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: -502.094139349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5674 -0.4999 -1.4256 2.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7398 -69.0895 -71.8564 0.4521 -6.5916 4.4349

JOB |

Energies

Energy Value Units
SCF Done: -502.094159738 Eh
Zero-point correction 0.218081 Eh
Thermal correction to Energy 0.230461 Eh
Thermal correction to Enthalpy 0.231406 Eh
Thermal correction to Gibbs Free Energy 0.178665 Eh
Sum of electronic and zero-point Energies -501.876079 Eh
Sum of electronic and thermal Energies -501.863698 Eh
Sum of electronic and thermal Enthalpies -501.862754 Eh
Sum of electronic and thermal Free Energies -501.915495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6418 1.3387 -0.5008 2.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4265 -65.9916 -74.6320 -3.9760 4.4582 2.5363

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