GENERAL INFO

Title: 000245056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148735
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: -502.116170607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8550 -1.1589 -0.9916 2.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5498 -68.2778 -75.7574 0.9201 4.1267 -2.3955

JOB |

Energies

Energy Value Units
SCF Done: -502.116149554 Eh
Zero-point correction 0.221908 Eh
Thermal correction to Energy 0.232644 Eh
Thermal correction to Enthalpy 0.233588 Eh
Thermal correction to Gibbs Free Energy 0.185611 Eh
Sum of electronic and zero-point Energies -501.894242 Eh
Sum of electronic and thermal Energies -501.883505 Eh
Sum of electronic and thermal Enthalpies -501.882561 Eh
Sum of electronic and thermal Free Energies -501.930539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8358 1.1935 0.9867 2.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1821 -68.2473 -75.8001 -0.8817 -3.9399 -2.3212

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