GENERAL INFO

Title: 000249483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153301
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: -502.108042083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2041 0.6818 1.0680 1.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7830 -64.9870 -74.9220 -4.6205 -3.6383 -0.5133

JOB |

Energies

Energy Value Units
SCF Done: -502.108009533 Eh
Zero-point correction 0.221425 Eh
Thermal correction to Energy 0.232279 Eh
Thermal correction to Enthalpy 0.233223 Eh
Thermal correction to Gibbs Free Energy 0.184790 Eh
Sum of electronic and zero-point Energies -501.886584 Eh
Sum of electronic and thermal Energies -501.875731 Eh
Sum of electronic and thermal Enthalpies -501.874787 Eh
Sum of electronic and thermal Free Energies -501.923220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1728 -0.6826 1.0730 1.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3543 -65.3257 -74.9802 -4.6915 3.4598 0.6323

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