GENERAL INFO

Title: 000263695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167501
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: -502.071802278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3335 0.6477 1.0844 1.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1692 -71.5414 -69.7359 1.3827 2.4152 -1.0353

JOB |

Energies

Energy Value Units
SCF Done: -502.071762036 Eh
Zero-point correction 0.219770 Eh
Thermal correction to Energy 0.230948 Eh
Thermal correction to Enthalpy 0.231892 Eh
Thermal correction to Gibbs Free Energy 0.182607 Eh
Sum of electronic and zero-point Energies -501.851992 Eh
Sum of electronic and thermal Energies -501.840814 Eh
Sum of electronic and thermal Enthalpies -501.839870 Eh
Sum of electronic and thermal Free Energies -501.889155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3239 -0.4641 -1.1774 1.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1001 -69.1620 -72.1753 1.2205 2.1882 0.6910

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