GENERAL INFO

Title: 000243784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147427
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: -502.125898026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4217 -1.9825 -0.0691 2.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2667 -74.5288 -71.6451 5.0362 1.1778 -2.6987

JOB |

Energies

Energy Value Units
SCF Done: -502.125904760 Eh
Zero-point correction 0.220863 Eh
Thermal correction to Energy 0.231258 Eh
Thermal correction to Enthalpy 0.232203 Eh
Thermal correction to Gibbs Free Energy 0.185188 Eh
Sum of electronic and zero-point Energies -501.905042 Eh
Sum of electronic and thermal Energies -501.894646 Eh
Sum of electronic and thermal Enthalpies -501.893702 Eh
Sum of electronic and thermal Free Energies -501.940717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3594 1.9949 -0.0596 2.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9290 -74.7164 -71.6212 4.6792 -1.0547 2.7232

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