GENERAL INFO

Title: 000284151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180167
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: -502.133056268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6015 2.6612 -0.0325 4.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3086 -68.1377 -74.0791 -9.3986 0.0747 0.2443

JOB |

Energies

Energy Value Units
SCF Done: -502.133053411 Eh
Zero-point correction 0.216947 Eh
Thermal correction to Energy 0.229973 Eh
Thermal correction to Enthalpy 0.230917 Eh
Thermal correction to Gibbs Free Energy 0.177619 Eh
Sum of electronic and zero-point Energies -501.916106 Eh
Sum of electronic and thermal Energies -501.903081 Eh
Sum of electronic and thermal Enthalpies -501.902137 Eh
Sum of electronic and thermal Free Energies -501.955435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5492 2.7308 0.0151 4.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2327 -68.6452 -74.0769 -9.6963 0.1307 0.0212

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